ChemSpider 2D Image | 1-Oxo-1-phenyl-2-butanyl 1-[(4-chlorobenzoyl)amino]-5-oxo-3-pyrrolidinecarboxylate | C22H21ClN2O5

1-Oxo-1-phenyl-2-butanyl 1-[(4-chlorobenzoyl)amino]-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID3477699

More details:

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

1-[(4-Chlorobenzoyl)amino]-5-oxo-3-pyrrolidinecarboxylate de 1-oxo-1-phényl-2-butanyle [French] [ACD/IUPAC Name]
1-Oxo-1-phenyl-2-butanyl 1-[(4-chlorobenzoyl)amino]-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
1-Oxo-1-phenyl-2-butanyl-1-[(4-chlorbenzoyl)amino]-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
1-Oxo-1-phenylbutan-2-yl 1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
3-Pyrrolidinecarboxylic acid, 1-[(4-chlorobenzoyl)amino]-5-oxo-, 1-benzoylpropyl ester [ACD/Index Name]
(1-oxo-1-phenylbutan-2-yl) 1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
1-(4-Chloro-benzoylamino)-5-oxo-pyrrolidine-3-carboxylic acid 1-benzoyl-propyl ester
1-benzoylpropyl 1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
1-oxo-1-phenylbutan-2-yl 1-(4-chlorobenzamido)-5-oxopyrrolidine-3-carboxylate
1-oxo-1-phenylbutan-2-yl 1-{[(4-chlorophenyl)carbonyl]amino}-5-oxopyrrolidine-3-carboxylate

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.619
    Molar Refractivity: 110.2±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.00
    ACD/BCF (pH 5.5): 112.30
    ACD/KOC (pH 5.5): 1021.59
    ACD/LogD (pH 7.4): 3.00
    ACD/BCF (pH 7.4): 112.03
    ACD/KOC (pH 7.4): 1019.09
    Polar Surface Area: 93 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 314.4±5.0 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) =  2.37
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  619.10  (Adapted Stein & Brown method)
        Melting Pt (deg C):  268.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  4.97E-014  (Modified Grain method)
        Subcooled liquid VP: 2.33E-011 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):  19.3
           log Kow used: 2.37 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  650.14 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.79E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.453E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.37  (KowWin est)
      Log Kaw used:  -14.136  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.506
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6700
       Biowin2 (Non-Linear Model)     :   0.5815
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.1846  (months      )
       Biowin4 (Primary Survey Model) :   3.2753  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.3441
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.8469
     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):  3.11E-009 Pa (2.33E-011 mm Hg)
      Log Koa (Koawin est  ): 16.506
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  966 
           Octanol/air (Koa) model:  7.87E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  35.6134 E-12 cm3/molecule-sec
          Half-Life =     0.300 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.604 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  3799
          Log Koc:  3.580 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  1.110E-002  L/mol-sec
      Kb Half-Life at pH 8:       1.978  years  
      Kb Half-Life at pH 7:      19.783  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.282 (BCF = 1.914)
           log Kow used: 2.37 (estimated)
     Volatilization from Water:
        Henry LC:  1.79E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 6.774E+012  hours   (2.822E+011 days)
        Half-Life from Model Lake :  7.39E+013  hours   (3.079E+012 days)
     Removal In Wastewater Treatment:
        Total removal:               2.78  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.68  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       7.71e-005       7.21         1000       
       Water     16.4            1.44e+003    1000       
       Soil      83.5            2.88e+003    1000       
       Sediment  0.111           1.3e+004     0          
         Persistence Time: 2.25e+003 hr

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