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4-Aminobenzoic acid C7H7NO2 structure

C7H7NO2 structure
Molecular Formula C7H7NO2
Average mass 137.136 Da
Density 1.3±0.1 g/cm3
Boiling Point 339.9±25.0 °C at 760 mmHg
Flash Point 159.4±23.2 °C
Molar Refractivity 37.4±0.3 cm3
Polarizability 14.8±0.5 10-24cm3
Surface Tension 64.3±3.0 dyne/cm
Molar Volume 104.2±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      189 °C TCI A0269
      187 °C (Decomposes) Alfa Aesar
      188-189 °C Oxford University Chemical Safety Data (No longer updated) More details
      185-188 °C Merck Millipore 3837, 822312
      187.8 °C Jean-Claude Bradley Open Melting Point Dataset 16917, 17090
      188.5 °C Jean-Claude Bradley Open Melting Point Dataset 15437, 16917, 17090, 22327, 27653, 27654, 27655, 28362, 28363
      189 °C Jean-Claude Bradley Open Melting Point Dataset 13794, 27653, 27654, 27655, 28362, 28363
      188 °C Jean-Claude Bradley Open Melting Point Dataset 4598
      187 °C (Decomposes) Alfa Aesar A12673
      186-189 °C SynQuest 4657-1-05
      188 °C Biosynth Q-200433
      186-188 °C (Decomposes) LabNetwork LN00221930
      188-188.5 °C FooDB FDB001037
    • Experimental LogP:

      0.83 Egon Willighagen http://dx.doi.org/10.1021/ci050282s
    • Experimental Flash Point:

      159 °C Biosynth Q-200433
    • Experimental Gravity:

      1.374 g/mL Alfa Aesar A12673
      3.5 g/mL SynQuest 4657-1-05
      159 g/mL Biosynth Q-200433
  • Predicted Physico-chemical Properties
    • Predicted Melting Point:

      189 °C TCI
      189 °C TCI A0269
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-20588]
      white powder Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents.Combustible. Sensitive to light and air. May discolour onexposure to light. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy
      [NC-20588]
      20/21/36/37/39 Novochemy
      [NC-20588]
      26-37-60 Alfa Aesar A12673
      36/37/38 Alfa Aesar A12673
      GHS07 Biosynth Q-200433
      GHS07; GHS09 Novochemy
      [NC-20588]
      H302-H315-H319-H335 Alfa Aesar A12673
      H315; H317; H319; H335 Biosynth Q-200433
      H332; H403 Novochemy
      [NC-20588]
      Harmful/Irritant/Air Sensitive/Light Sensitive SynQuest 4657-1-05
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-20588]
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200433
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A12673
      R52/53 Novochemy
      [NC-20588]
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12673
      Warning Biosynth Q-200433
      Warning Novochemy
      [NC-20588]
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar A12673
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12673
      Xi Abblis Chemicals AB1002526
    • Target Organs:

      p-HBH TargetMol T1311
    • Bio Activity:

      4-Aminobenzoic acid is an intermediate in the synthesis of folate by bacteria, plants, and fungi. MedChem Express http://www.medchemexpress.com/Ethylenediaminetetraacetic-acid-trisodium-salt.html, HY-B1008
      Enzyme TargetMol T1311
      Others MedChem Express HY-B1008
      p-HBH TargetMol T1311
  • Gas Chromatography
    • Retention Index (Kovats):

      1462 (estimated with error: 89) NIST Spectra mainlib_118372, replib_228169, replib_291154
    • Retention Index (Normal Alkane):

      1547 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 150130; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 339.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 159.4±23.2 °C
Index of Refraction: 1.637
Molar Refractivity: 37.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.40
ACD/LogD (pH 7.4): -1.56
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 64.3±3.0 dyne/cm
Molar Volume: 104.2±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 0.96
 Log Kow (Exper. database match) = 0.83
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 307.70 (Adapted Stein & Brown method)
 Melting Pt (deg C): 94.08 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.52E-005 (Modified Grain method)
 MP (exp database): 188.5 deg C
 Subcooled liquid VP: 0.0013 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.683e+004
 log Kow used: 0.83 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 6110 mg/L (30 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5539.5 mg/L
 Wat Sol (Exper. database match) = 6110.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Aromatic Amines-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.83E-011 atm-m3/mole
 Group Method: 1.86E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.702E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 0.83 (exp database)
 Log Kaw used: -8.805 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.635
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6254
 Biowin2 (Non-Linear Model) : 0.8287
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8490 (weeks )
 Biowin4 (Primary Survey Model) : 3.5492 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5563
 Biowin6 (MITI Non-Linear Model): 0.5660
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4421
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.173 Pa (0.0013 mm Hg)
 Log Koa (Koawin est ): 9.635
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.73E-005 
 Octanol/air (Koa) model: 0.00106 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000625 
 Mackay model : 0.00138 
 Octanol/air (Koa) model: 0.0781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.3784 E-12 cm3/molecule-sec
 Half-Life = 0.265 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.179 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 10
 Log Koc: 1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 0.83 (expkow database)

 Volatilization from Water:
 Henry LC: 1.86E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.686E+007 hours (1.536E+006 days)
 Half-Life from Model Lake : 4.021E+008 hours (1.676E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.87 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.78 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.000425 6.36 1000 
 Water 35.8 360 1000 
 Soil 64.1 720 1000 
 Sediment 0.0697 3.24e+003 0 
 Persistence Time: 600 hr




 

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