ChemSpider 2D Image | 2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 1-(2-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate | C28H25NO6

2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 1-(2-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC28H25NO6
  • Average mass471.501 Da
  • Monoisotopic mass471.168182 Da
  • ChemSpider ID4351814

More details:

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

1-(2-Éthylphényl)-5-oxo-3-pyrrolidinecarboxylate de 2-[4-(benzoyloxy)phényl]-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 1-(2-ethylphenyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
2-[4-(Benzoyloxy)phenyl]-2-oxoethyl-1-(2-ethylphenyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(2-ethylphenyl)-5-oxo-, 2-[4-(benzoyloxy)phenyl]-2-oxoethyl ester [ACD/Index Name]
1-(2-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid 2-(4-benzoyloxy-phenyl)-2-oxo-ethyl ester
2-(4-(benzoyloxy)phenyl)-2-oxoethyl 1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
2-oxo-2-{4-[(phenylcarbonyl)oxy]phenyl}ethyl 1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
690225-79-7 [RN]
SGTUSCRTRRMAMY-UHFFFAOYSA-N

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 700.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.6±3.0 kJ/mol
    Flash Point: 377.6±32.9 °C
    Index of Refraction: 1.610
    Molar Refractivity: 128.3±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 1
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 4.61
    ACD/BCF (pH 5.5): 1886.54
    ACD/KOC (pH 5.5): 7696.94
    ACD/LogD (pH 7.4): 4.61
    ACD/BCF (pH 7.4): 1886.54
    ACD/KOC (pH 7.4): 7696.95
    Polar Surface Area: 90 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 54.2±3.0 dyne/cm
    Molar Volume: 370.2±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) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-013  (Modified Grain method)
    Subcooled liquid VP: 5.55E-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):  0.7477
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.80E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.187E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -13.625  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2712
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3081  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7449  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3941
   Biowin6 (MITI Non-Linear Model):   0.0958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1783
 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):  7.4E-009 Pa (5.55E-011 mm Hg)
  Log Koa (Koawin est  ): 17.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  5.19E+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 =  26.3722 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.867 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    :  1.152E+004
      Log Koc:  4.062 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.301E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.486  days   
  Kb Half-Life at pH 7:      34.864  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.312 (BCF = 20.51)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  5.8E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.192E+012  hours   (9.133E+010 days)
    Half-Life from Model Lake : 2.391E+013  hours   (9.963E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.000123        9.73         1000       
   Water     11.3            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.32            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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