ChemSpider 2D Image | 2-Chloro-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide | C13H15ClN2O2

2-Chloro-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide

  • Molecular FormulaC13H15ClN2O2
  • Average mass266.723 Da
  • Monoisotopic mass266.082214 Da
  • ChemSpider ID1247605

More details:

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

2-Chlor-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acetamide [ACD/IUPAC Name]
2-Chloro-N-[4-(2-oxo-1-pyrrolidinyl)benzyl]acétamide [French] [ACD/IUPAC Name]
2-chloro-N-[4-(2-oxopyrrolidin-1-yl)benzyl]acetamide
540518-40-9 [RN]
Acetamide, 2-chloro-N-[[4-(2-oxo-1-pyrrolidinyl)phenyl]methyl]- [ACD/Index Name]
2-Chloro-N-(4-(2-oxopyrrolidin-1-yl)benzyl)acetamide
2-chloro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]acetamide
2-Chloro-N-[4-(2-oxo-pyrrolidin-1-yl)-benzyl]-acetamide
2-chloro-N-{[4-(2-oxopyrrolidin-1-yl)phenyl]methyl}acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3071/0129835 [DBID]
ZINC01439605 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 596.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.9±3.0 kJ/mol
    Flash Point: 314.6±28.7 °C
    Index of Refraction: 1.583
    Molar Refractivity: 69.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.19
    ACD/LogD (pH 5.5): 0.98
    ACD/BCF (pH 5.5): 3.27
    ACD/KOC (pH 5.5): 81.23
    ACD/LogD (pH 7.4): 0.98
    ACD/BCF (pH 7.4): 3.27
    ACD/KOC (pH 7.4): 81.23
    Polar Surface Area: 49 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 52.2±3.0 dyne/cm
    Molar Volume: 207.1±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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.24E-007 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):  3221
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10377 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.896E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.107
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9295
   Biowin2 (Non-Linear Model)     :   0.9400
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7732  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2587
   Biowin6 (MITI Non-Linear Model):   0.0726
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0374
 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):  1.65E-005 Pa (1.24E-007 mm Hg)
  Log Koa (Koawin est  ): 10.107
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.181 
       Octanol/air (Koa) model:  0.00314 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.868 
       Mackay model           :  0.936 
       Octanol/air (Koa) model:  0.201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.1562 E-12 cm3/molecule-sec
      Half-Life =     0.343 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.902 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  400.9
      Log Koc:  2.603 

 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: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.291E+007  hours   (2.621E+006 days)
    Half-Life from Model Lake : 6.863E+008  hours   (2.859E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00209         8.24         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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