ChemSpider 2D Image | 2-(2,4-Dichlorophenyl)-2-oxoethyl 1-(3-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylate | C19H14Cl3NO4

2-(2,4-Dichlorophenyl)-2-oxoethyl 1-(3-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC19H14Cl3NO4
  • Average mass426.678 Da
  • Monoisotopic mass424.998840 Da
  • ChemSpider ID2996162

More details:

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

1-(3-Chlorophényl)-5-oxo-3-pyrrolidinecarboxylate de 2-(2,4-dichlorophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(2,4-Dichlorophenyl)-2-oxoethyl 1-(3-chlorophenyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-(2,4-dichlorophenyl)-2-oxoethyl 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
2-(2,4-Dichlorphenyl)-2-oxoethyl-1-(3-chlorphenyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(3-chlorophenyl)-5-oxo-, 2-(2,4-dichlorophenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(2,4-dichlorophenyl)-2-oxoethyl] 1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
488100-15-8 [RN]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 626.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.7±3.0 kJ/mol
    Flash Point: 332.8±31.5 °C
    Index of Refraction: 1.620
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1873.46
    ACD/KOC (pH 5.5): 7658.73
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1873.46
    ACD/KOC (pH 7.4): 7658.73
    Polar Surface Area: 64 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 58.0±3.0 dyne/cm
    Molar Volume: 289.8±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) =  3.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  532.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  227.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-011  (Modified Grain method)
    Subcooled liquid VP: 4.11E-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):  1.953
       log Kow used: 3.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5846 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.877E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.55  (KowWin est)
  Log Kaw used:  -11.559  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3883
   Biowin2 (Non-Linear Model)     :   0.0585
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7000  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1483  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2082
   Biowin6 (MITI Non-Linear Model):   0.0093
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0012
 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):  5.48E-007 Pa (4.11E-009 mm Hg)
  Log Koa (Koawin est  ): 15.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.47 
       Octanol/air (Koa) model:  316 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1472 E-12 cm3/molecule-sec
      Half-Life =     0.662 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.949 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    :  1531
      Log Koc:  3.185 

 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 = 1.191 (BCF = 15.53)
       log Kow used: 3.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.789E+010  hours   (7.454E+008 days)
    Half-Life from Model Lake : 1.952E+011  hours   (8.132E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.22  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.03  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       3.92e-005       15.9         1000       
   Water     4.7             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.588           3.89e+004    0          
     Persistence Time: 7.65e+003 hr

    Click to predict properties on the Chemicalize site


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