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1-Ethyl-2-pyrrolidinone C6H11NO structure

C6H11NO structure
Molecular Formula C6H11NO
Average mass 113.158 Da
Density 1.0±0.1 g/cm3
Boiling Point 203.6±0.0 °C at 760 mmHg
Flash Point 76.1±0.0 °C
Molar Refractivity 31.5±0.3 cm3
Polarizability 12.5±0.5 10-24cm3
Surface Tension 32.7±3.0 dyne/cm
Molar Volume 113.8±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      220 °C (Sublimes) LabNetwork LN00224677
    • Experimental Boiling Point:

      96-98 deg C / 20 mm (222.5993-225.222 °C / 760 mmHg)
      Alfa Aesar
      96-98 °C / 20 mm (222.5993-225.222 °C / 760 mmHg)
      Alfa Aesar B24548
    • Experimental Flash Point:

      76 °C Alfa Aesar
      76 °C Alfa Aesar
      76 °F (24.4444 °C)
      Alfa Aesar B24548
      169 °C LabNetwork LN00224677
    • Experimental Gravity:

      20 g/mL Merck Millipore 4815
      20 g/l Merck Millipore 4815, 842196
      0.992 g/mL Alfa Aesar B24548
    • Experimental Refraction Index:

      1.465 Alfa Aesar B24548
  • Miscellaneous
    • Safety:

      22-36/37/38 Alfa Aesar B24548
      26-36/37 Alfa Aesar B24548
      GHS07 Biosynth W-107143
      H302; H319 Biosynth W-107143
      H302-H315-H319-H335 Alfa Aesar B24548
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B24548
      P305+P351+P338 Biosynth W-107143
      Warning Alfa Aesar B24548
      Warning Biosynth W-107143
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B24548
  • Gas Chromatography
    • Retention Index (Kovats):

      1020 (estimated with error: 83) NIST Spectra mainlib_133595, replib_235241
    • Retention Index (Normal Alkane):

      1856 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 240 C; Start time: 5 min; CAS no: 2687914; Active phase: FFAP; Carrier gas: He; Data type: Normal alkane RI; Authors: Vernin, G.; Metzger, J.; Obretenov, T.; Suon, K.-N.; Fraisse, D., GC/MS (EI,PCI,SIM)-data bank analysis of volatile compounds arising from thermal degradation of glucose-valine amadori intermediates, in Flavors and Fragrances: A World Perspective. Proceedings of the 10th International Congress of Essential Oils, Fragrances and Flavors, Lawrence,B.M.; Mookherjee,B.D.; Willis,B.J., ed(s), Elsevier, New York, 1988, 999-1028.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.0±3.0 kJ/mol
Flash Point: 76.1±0.0 °C
Index of Refraction: 1.465
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.13
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.42
ACD/LogD (pH 7.4): -0.05
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 22.42
Polar Surface Area: 20 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 113.8±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) = 0.38
 Log Kow (Exper. database match) = -0.04
 Exper. Ref: Kim,CK et al. (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 221.30 (Adapted Stein & Brown method)
 Melting Pt (deg C): 29.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.103 (Modified Grain method)
 BP (exp database): 97 @ 20 mm Hg deg C
 Subcooled liquid VP: 0.114 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): 1.148e+005
 log Kow used: -0.04 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.4922e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.19E-008 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.336E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: -0.04 (exp database)
 Log Kaw used: -5.766 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.726
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9038
 Biowin2 (Non-Linear Model) : 0.9836
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8949 (weeks )
 Biowin4 (Primary Survey Model) : 3.8899 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6111
 Biowin6 (MITI Non-Linear Model): 0.7864
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1454
 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): 15.2 Pa (0.114 mm Hg)
 Log Koa (Koawin est ): 5.726
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.97E-007 
 Octanol/air (Koa) model: 1.31E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 7.13E-006 
 Mackay model : 1.58E-005 
 Octanol/air (Koa) model: 1.04E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.4301 E-12 cm3/molecule-sec
 Half-Life = 0.421 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.047 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.15E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 40.46
 Log Koc: 1.607 

 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: -0.04 (expkow database)

 Volatilization from Water:
 Henry LC: 4.19E-008 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.487E+004 hours (619.4 days)
 Half-Life from Model Lake : 1.623E+005 hours (6761 days)

 Removal In Wastewater Treatment:
 Total removal: 1.85 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.76 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 0.562 10.1 1000 
 Water 42.4 360 1000 
 Soil 57 720 1000 
 Sediment 0.0782 3.24e+003 0 
 Persistence Time: 448 hr




 

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