ChemSpider 2D Image | 2-[4-(4-METHYLBENZOYLOXY)PHENYL]-2-OXOETHYL 1-(4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLATE | C28H25NO6

2-[4-(4-METHYLBENZOYLOXY)PHENYL]-2-OXOETHYL 1-(4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLATE

  • Molecular FormulaC28H25NO6
  • Average mass471.501 Da
  • Monoisotopic mass471.168182 Da
  • ChemSpider ID2971509

More details:

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

1-(4-Méthylphényl)-5-oxo-3-pyrrolidinecarboxylate de 2-{4-[(4-méthylbenzoyl)oxy]phényl}-2-oxoéthyle [French] [ACD/IUPAC Name]
2-[4-(4-METHYLBENZOYLOXY)PHENYL]-2-OXOETHYL 1-(4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-CARBOXYLATE
2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl 1-(4-methylphenyl)-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
2-{4-[(4-Methylbenzoyl)oxy]phenyl}-2-oxoethyl-1-(4-methylphenyl)-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-(4-methylphenyl)-5-oxo-, 2-[4-[(4-methylbenzoyl)oxy]phenyl]-2-oxoethyl ester [ACD/Index Name]
2-(4-((4-methylbenzoyl)oxy)phenyl)-2-oxoethyl 5-oxo-1-(p-tolyl)pyrrolidine-3-carboxylate
2-(4-{[(4-methylphenyl)carbonyl]oxy}phenyl)-2-oxoethyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
5-Oxo-1-p-tolyl-pyrrolidine-3-carboxylic acid 2-[4-(4-methyl-benzoyloxy)-phenyl]-2-oxo-ethyl ester
847478-63-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 710.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.3 mmHg at 25°C
    Enthalpy of Vaporization: 103.9±3.0 kJ/mol
    Flash Point: 383.3±32.9 °C
    Index of Refraction: 1.611
    Molar Refractivity: 128.4±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.21
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2003.95
    ACD/KOC (pH 5.5): 8036.88
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2003.95
    ACD/KOC (pH 7.4): 8036.89
    Polar Surface Area: 90 Å2
    Polarizability: 50.9±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 370.0±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.71  (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: 5.56E-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):  0.6695
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9023 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -13.705  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.465
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1978
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2112  (months      )
   Biowin4 (Primary Survey Model) :   3.6715  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5241
   Biowin6 (MITI Non-Linear Model):   0.1617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8433
 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):  7.41E-009 Pa (5.56E-011 mm Hg)
  Log Koa (Koawin est  ): 17.465
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  405 
       Octanol/air (Koa) model:  7.16E+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 =  28.4994 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.504 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    :  9462
      Log Koc:  3.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.525E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.262  days   
  Kb Half-Life at pH 7:      52.615  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.355 (BCF = 22.66)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.638E+012  hours   (1.099E+011 days)
    Half-Life from Model Lake : 2.877E+013  hours   (1.199E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       6.58e-005       9.01         1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

    Click to predict properties on the Chemicalize site


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