ChemSpider 2D Image | 1-(2-Chloroethyl)-2-pyrrolidinone | C6H10ClNO

1-(2-Chloroethyl)-2-pyrrolidinone

  • Molecular FormulaC6H10ClNO
  • Average mass147.603 Da
  • Monoisotopic mass147.045090 Da
  • ChemSpider ID2408620

More details:

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

1-(2-Chlorethyl)-2-pyrrolidinon [German] [ACD/IUPAC Name]
1-(2-Chloroethyl)-2-pyrrolidinone [ACD/IUPAC Name]
1-(2-Chloroéthyl)-2-pyrrolidinone [French] [ACD/IUPAC Name]
1-(2-chloroethyl)pyrrolidin-2-one
2-Pyrrolidinone, 1-(2-chloroethyl)- [ACD/Index Name]
51333-90-5 [RN]
[51333-90-5] [RN]
1-(2-Chloroethyl)-2-pyrrolidone
1-(2-chloroethyl)-pyrrolidin-2-one
1-(2-Chloro-ethyl)-pyrrolidin-2-one
More...

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

MFCD00169064 [DBID]
BAS 07466557 [DBID]
ZINC04476456 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 261.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.0±3.0 kJ/mol
    Flash Point: 112.1±22.6 °C
    Index of Refraction: 1.492
    Molar Refractivity: 36.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): 0.58
    ACD/BCF (pH 5.5): 1.64
    ACD/KOC (pH 5.5): 49.58
    ACD/LogD (pH 7.4): 0.58
    ACD/BCF (pH 7.4): 1.64
    ACD/KOC (pH 7.4): 49.58
    Polar Surface Area: 20 Å2
    Polarizability: 14.4±0.5 10-24cm3
    Surface Tension: 38.1±3.0 dyne/cm
    Molar Volume: 125.2±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00495  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  2.213e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61133 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.344E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.858
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7760
   Biowin2 (Non-Linear Model)     :   0.8521
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6456  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7396  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5587
   Biowin6 (MITI Non-Linear Model):   0.5199
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0545
 Ready Biodegradability Prediction:   NO

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

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 6.858
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2485 E-12 cm3/molecule-sec
      Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.561 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  74.63
      Log Koc:  1.873 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.806E+004  hours   (2003 days)
    Half-Life from Model Lake : 5.244E+005  hours   (2.185E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.185           31.1         1000       
   Water     44.5            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 944 hr

    Click to predict properties on the Chemicalize site


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