ChemSpider 2D Image | NEP | C6H11NO


  • Molecular FormulaC6H11NO
  • Average mass113.158 Da
  • Monoisotopic mass113.084061 Da
  • ChemSpider ID16635

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Ethyl-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-Ethyl-2-pyrrolidinone [ACD/IUPAC Name]
1-Éthyl-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-Ethylpyrrolidin-2-on [German]
200-728-0 [EINECS]
220-250-6 [EINECS]
2687-91-4 [RN]
2-Pyrrolidinone, 1-ethyl- [ACD/Index Name]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

107971 [DBID]
04810_FLUKA [DBID]
BRN 0107971 [DBID]
QA-6551 [DBID]
TL8002135 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    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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