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

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

  • Molecular FormulaC28H25NO6
  • Average mass471.501 Da
  • Monoisotopic mass471.168182 Da
  • ChemSpider ID2944044

More details:

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

2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 5-oxo-1-(1-phenylethyl)-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-[4-(Benzoyloxy)phenyl]-2-oxoethyl 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
2-[4-(Benzoyloxy)phenyl]-2-oxoethyl-5-oxo-1-(1-phenylethyl)-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 5-oxo-1-(1-phenylethyl)-, 2-[4-(benzoyloxy)phenyl]-2-oxoethyl ester [ACD/Index Name]
5-Oxo-1-(1-phényléthyl)-3-pyrrolidinecarboxylate de 2-[4-(benzoyloxy)phényl]-2-oxoéthyle [French] [ACD/IUPAC Name]
[2-(4-benzoyloxyphenyl)-2-oxoethyl] 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
2-(4-(benzoyloxy)phenyl)-2-oxoethyl 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
2-oxo-2-{4-[(phenylcarbonyl)oxy]phenyl}ethyl 5-oxo-1-(1-phenylethyl)pyrrolidine-3-carboxylate
5-Oxo-1-(1-phenyl-ethyl)-pyrrolidine-3-carboxylic acid 2-(4-benzoyloxy-phenyl)-2-oxo-ethyl ester
690228-16-1 [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: 671.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 98.6±3.0 kJ/mol
    Flash Point: 359.9±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 128.1±0.3 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.80
    ACD/BCF (pH 5.5): 2628.09
    ACD/KOC (pH 5.5): 9758.30
    ACD/LogD (pH 7.4): 4.80
    ACD/BCF (pH 7.4): 2628.09
    ACD/KOC (pH 7.4): 9758.30
    Polar Surface Area: 90 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 55.0±3.0 dyne/cm
    Molar Volume: 368.8±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.39E-013  (Modified Grain method)
    Subcooled liquid VP: 8.46E-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):  1.416
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0353 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.81E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.047E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -15.131  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.511
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3446
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4049  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8184  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4482
   Biowin6 (MITI Non-Linear Model):   0.1496
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9007
 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):  1.13E-008 Pa (8.46E-011 mm Hg)
  Log Koa (Koawin est  ): 18.511
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  266 
       Octanol/air (Koa) model:  7.96E+005 
   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 =  37.8909 E-12 cm3/molecule-sec
      Half-Life =     0.282 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.387 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    :  4.945E+004
      Log Koc:  4.694 

 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 = 1.062 (BCF = 11.53)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.81E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.024E+013  hours   (2.927E+012 days)
    Half-Life from Model Lake : 7.662E+014  hours   (3.193E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       2.51e-006       6.78         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr

    Click to predict properties on the Chemicalize site


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