ChemSpider 2D Image | 2-(4-Chlorophenyl)-2-oxoethyl 1-[4-(methoxycarbonyl)phenyl]-5-oxo-3-pyrrolidinecarboxylate | C21H18ClNO6

2-(4-Chlorophenyl)-2-oxoethyl 1-[4-(methoxycarbonyl)phenyl]-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC21H18ClNO6
  • Average mass415.824 Da
  • Monoisotopic mass415.082275 Da
  • ChemSpider ID10012334

More details:

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

1-[4-(Méthoxycarbonyl)phényl]-5-oxo-3-pyrrolidinecarboxylate de 2-(4-chlorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Chlorophenyl)-2-oxoethyl 1-[4-(methoxycarbonyl)phenyl]-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-(4-Chlorphenyl)-2-oxoethyl-1-[4-(methoxycarbonyl)phenyl]-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-[4-(methoxycarbonyl)phenyl]-5-oxo-, 2-(4-chlorophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-chlorophenyl)-2-oxoethyl] 1-(4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
1-(4-Methoxycarbonyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid 2-(4-chloro-phenyl)-2-oxo-ethyl ester
2-(4-chlorophenyl)-2-oxoethyl 1-(4-(methoxycarbonyl)phenyl)-5-oxopyrrolidine-3-carboxylate
2-(4-chlorophenyl)-2-oxoethyl 1-[4-(methoxycarbonyl)phenyl]-5-oxopyrrolidine-3-carboxylate
774188-05-5 [RN]

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

AK-918/42829259 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 642.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.9±3.0 kJ/mol
    Flash Point: 342.6±31.5 °C
    Index of Refraction: 1.599
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 3.13
    ACD/BCF (pH 5.5): 141.18
    ACD/KOC (pH 5.5): 1203.45
    ACD/LogD (pH 7.4): 3.13
    ACD/BCF (pH 7.4): 141.18
    ACD/KOC (pH 7.4): 1203.45
    Polar Surface Area: 90 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 55.6±3.0 dyne/cm
    Molar Volume: 303.8±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) =  2.09
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  527.66  (Adapted Stein & Brown method)
        Melting Pt (deg C):  222.74  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.17E-011  (Modified Grain method)
        Subcooled liquid VP: 5.44E-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):  39.81
           log Kow used: 2.09 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  303.07 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.93E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.731E-013 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.09  (KowWin est)
      Log Kaw used:  -13.489  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.579
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9325
       Biowin2 (Non-Linear Model)     :   0.9959
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2774  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.7236  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5805
       Biowin6 (MITI Non-Linear Model):   0.2087
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1999
     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):  7.25E-007 Pa (5.44E-009 mm Hg)
      Log Koa (Koawin est  ): 15.579
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.14 
           Octanol/air (Koa) model:  931 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.993 
           Mackay model           :  0.997 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  11.9902 E-12 cm3/molecule-sec
          Half-Life =     0.892 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.705 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  267.9
          Log Koc:  2.428 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  8.631E-001  L/mol-sec
      Kb Half-Life at pH 8:       9.294  days   
      Kb Half-Life at pH 7:      92.939  days   
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.072 (BCF = 1.18)
           log Kow used: 2.09 (estimated)
     Volatilization from Water:
        Henry LC:  7.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.506E+012  hours   (6.273E+010 days)
        Half-Life from Model Lake : 1.642E+013  hours   (6.843E+011 days)
     Removal In Wastewater Treatment:
        Total removal:               2.34  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.24  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       1.77e-006       21.4         1000       
       Water     21.5            900          1000       
       Soil      78.4            1.8e+003     1000       
       Sediment  0.0925          8.1e+003     0          
         Persistence Time: 1.47e+003 hr

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