ChemSpider 2D Image | 2-(4-Chlorophenyl)-2-oxoethyl 1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate | C21H20ClNO5

2-(4-Chlorophenyl)-2-oxoethyl 1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC21H20ClNO5
  • Average mass401.840 Da
  • Monoisotopic mass401.102997 Da
  • ChemSpider ID2187989

More details:

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

1-(4-Éthoxyphényl)-5-oxo-3-pyrrolidinecarboxylate de 2-(4-chlorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-2-oxoethyl 1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-(4-chlorophenyl)-2-oxoethyl 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
2-(4-Chlorphenyl)-2-oxoethyl-1-(4-ethoxyphenyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(4-ethoxyphenyl)-5-oxo-, 2-(4-chlorophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
1-(4-Ethoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid 2-(4-chloro-phenyl)-2-oxo-ethyl ester
345367-44-4 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 625.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.6±3.0 kJ/mol
    Flash Point: 332.2±31.5 °C
    Index of Refraction: 1.589
    Molar Refractivity: 103.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.70
    ACD/LogD (pH 5.5): 3.46
    ACD/BCF (pH 5.5): 251.53
    ACD/KOC (pH 5.5): 1819.50
    ACD/LogD (pH 7.4): 3.46
    ACD/BCF (pH 7.4): 251.53
    ACD/KOC (pH 7.4): 1819.50
    Polar Surface Area: 73 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 52.4±3.0 dyne/cm
    Molar Volume: 306.5±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19E-011  (Modified Grain method)
    Subcooled liquid VP: 4.66E-009 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):  11.42
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.734 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -12.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.233
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9792
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1099  (months      )
   Biowin4 (Primary Survey Model) :   3.5919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5230
   Biowin6 (MITI Non-Linear Model):   0.1648
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1677
 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):  6.21E-007 Pa (4.66E-009 mm Hg)
  Log Koa (Koawin est  ): 15.233
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.83 
       Octanol/air (Koa) model:  420 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2060 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.092 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  750.6
      Log Koc:  2.875 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.102  days   
  Kb Half-Life at pH 7:     111.015  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.639 (BCF = 4.357)
       log Kow used: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  9.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.214E+011  hours   (5.057E+009 days)
    Half-Life from Model Lake : 1.324E+012  hours   (5.517E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       1.45e-005       10.2         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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