ChemSpider 2D Image | NEP | C6H11NO

NEP

  • 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-Ethyl-2-pyrrolidone
1-Ethylpyrrolidin-2-on [German]
1-ethylpyrrolidin-2-one
200-728-0 [EINECS]
220-250-6 [EINECS]
2687-91-4 [RN]
2-Pyrrolidinone, 1-ethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

107971 [DBID]
5RY0UWH1JL [DBID]
H0229SX1CW [DBID]
04810_FLUKA [DBID]
146358_ALDRICH [DBID]
BRN 0107971 [DBID]
QA-6551 [DBID]
TL8002135 [DBID]
UNII:H0229SX1CW [DBID]
UNII-H0229SX1CW [DBID]
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    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

    Click to predict properties on the Chemicalize site


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