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ChemSpider 2D Image | 2-(3,4-dimethylphenyl)-2-oxoethyl 1-(4-chlorobenzamido)-5-oxopyrrolidine-3-carboxylate | C22H21ClN2O5

2-(3,4-dimethylphenyl)-2-oxoethyl 1-(4-chlorobenzamido)-5-oxopyrrolidine-3-carboxylate

  • Molecular FormulaC22H21ClN2O5
  • Average mass428.866 Da
  • Monoisotopic mass428.113892 Da
  • ChemSpider ID2989746

More details:

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

1-[(4-Chlorobenzoyl)amino]-5-oxo-3-pyrrolidinecarboxylate de 2-(3,4-diméthylphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(3,4-dimethylphenyl)-2-oxoethyl 1-(4-chlorobenzamido)-5-oxopyrrolidine-3-carboxylate
2-(3,4-Dimethylphenyl)-2-oxoethyl 1-[(4-chlorobenzoyl)amino]-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-(3,4-Dimethylphenyl)-2-oxoethyl 1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
2-(3,4-Dimethylphenyl)-2-oxoethyl-1-[(4-chlorbenzoyl)amino]-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-[(4-chlorobenzoyl)amino]-5-oxo-, 2-(3,4-dimethylphenyl)-2-oxoethyl ester [ACD/Index Name]
1-(4-Chloro-benzoylamino)-5-oxo-pyrrolidine-3-carboxylic acid 2-(3,4-dimethyl-phenyl)-2-oxo-ethyl ester
2-(3,4-dimethylphenyl)-2-oxoethyl 1-{[(4-chlorophenyl)carbonyl]amino}-5-oxopyrrolidine-3-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 110.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.53
ACD/KOC (pH 5.5): 687.11
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.37
ACD/KOC (pH 7.4): 685.40
Polar Surface Area: 93 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 61.4±5.0 dyne/cm
Molar Volume: 312.9±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) =  2.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  626.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  271.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-014  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  13.39
       log Kow used: 2.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  409.33 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.55  (KowWin est)
  Log Kaw used:  -14.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.845
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6513
   Biowin2 (Non-Linear Model)     :   0.4216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0128  (months      )
   Biowin4 (Primary Survey Model) :   3.1333  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2273
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3724
 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):  2.04E-009 Pa (1.53E-011 mm Hg)
  Log Koa (Koawin est  ): 16.845
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.47E+003 
       Octanol/air (Koa) model:  1.72E+004 
   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 =  34.2437 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.748 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    :  3185
      Log Koc:  3.503 

 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 = 0.425 (BCF = 2.661)
       log Kow used: 2.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.778E+012  hours   (4.074E+011 days)
    Half-Life from Model Lake : 1.067E+014  hours   (4.445E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.25  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.14  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       7.76e-005       7.5          1000       
   Water     14.1            1.44e+003    1000       
   Soil      85.8            2.88e+003    1000       
   Sediment  0.133           1.3e+004     0          
     Persistence Time: 2.41e+003 hr

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