ChemSpider 2D Image | 2-(4-Nitrophenyl)-2-oxoethyl 1-(3-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate | C20H18N2O7

2-(4-Nitrophenyl)-2-oxoethyl 1-(3-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC20H18N2O7
  • Average mass398.366 Da
  • Monoisotopic mass398.111389 Da
  • ChemSpider ID3032879

More details:

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

1-(3-Méthoxyphényl)-5-oxo-3-pyrrolidinecarboxylate de 2-(4-nitrophényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Nitrophenyl)-2-oxoethyl 1-(3-methoxyphenyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-(4-nitrophenyl)-2-oxoethyl 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
2-(4-Nitrophenyl)-2-oxoethyl-1-(3-methoxyphenyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(3-methoxyphenyl)-5-oxo-, 2-(4-nitrophenyl)-2-oxoethyl ester [ACD/Index Name]
1-(3-Methoxy-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid 2-(4-nitro-phenyl)-2-oxo-ethyl ester

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

Density: 1.4±0.1 g/cm3
Boiling Point: 657.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.8±3.0 kJ/mol
Flash Point: 351.3±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 9
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.34
ACD/LogD (pH 5.5): 2.37
ACD/BCF (pH 5.5): 37.25
ACD/KOC (pH 5.5): 463.69
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 37.25
ACD/KOC (pH 7.4): 463.69
Polar Surface Area: 119 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 59.3±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) =  1.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  555.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-012  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  65.27
       log Kow used: 1.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  180.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.88E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.112E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.51  (KowWin est)
  Log Kaw used:  -14.800  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.310
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7759
   Biowin2 (Non-Linear Model)     :   0.9680
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1546  (months      )
   Biowin4 (Primary Survey Model) :   3.6539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2902
   Biowin6 (MITI Non-Linear Model):   0.0157
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0055
 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):  1.39E-007 Pa (1.04E-009 mm Hg)
  Log Koa (Koawin est  ): 16.310
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  21.6 
       Octanol/air (Koa) model:  5.01E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.4547 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  289.8
      Log Koc:  2.462 

 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 = -0.376 (BCF = 0.4211)
       log Kow used: 1.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.88E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.012E+013  hours   (1.255E+012 days)
    Half-Life from Model Lake : 3.286E+014  hours   (1.369E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       4.79e-007       1.78         1000       
   Water     34.4            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  0.0888          1.3e+004     0          
     Persistence Time: 1.5e+003 hr

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