ChemSpider 2D Image | Ethyl 2-oxo-4-phenyl-3-pyrrolidinecarboxylate | C13H15NO3

Ethyl 2-oxo-4-phenyl-3-pyrrolidinecarboxylate

  • Molecular FormulaC13H15NO3
  • Average mass233.263 Da
  • Monoisotopic mass233.105194 Da
  • ChemSpider ID277436

More details:

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

2-Oxo-4-phényl-3-pyrrolidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Oxo-4-phenylpyrrolidine-3-carboxylic acid ethyl ester
3-Pyrrolidinecarboxylic acid, 2-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
52450-32-5 [RN]
Ethyl 2-oxo-4-phenyl-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
Ethyl 2-oxo-4-phenylpyrrolidine-3-carboxylate
Ethyl-2-oxo-4-phenyl-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
[52450-32-5] [RN]
2-Methylisoquinolin-1(2H)-one
2-oxo-4-phenyl-3-pyrrolidinecarboxylic acid ethyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00090352 [DBID]
MLS000519153 [DBID]
NSC229041 [DBID]
SMR000129572 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 418.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.2±3.0 kJ/mol
Flash Point: 206.8±28.7 °C
Index of Refraction: 1.533
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): 1.38
ACD/BCF (pH 5.5): 6.58
ACD/KOC (pH 5.5): 134.12
ACD/LogD (pH 7.4): 1.38
ACD/BCF (pH 7.4): 6.58
ACD/KOC (pH 7.4): 134.12
Polar Surface Area: 55 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 42.5±3.0 dyne/cm
Molar Volume: 199.5±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) =  1.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.72E-007  (Modified Grain method)
    Subcooled liquid VP: 8.88E-006 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):  2381
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4173.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.085E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.27  (KowWin est)
  Log Kaw used:  -9.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2036
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7168  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6019
   Biowin6 (MITI Non-Linear Model):   0.6324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0344
 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):  0.00118 Pa (8.88E-006 mm Hg)
  Log Koa (Koawin est  ): 11.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.0305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0838 
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  0.709 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.1131 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.079 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  573.6
      Log Koc:  2.759 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.249E-005  L/mol-sec
  Kb Half-Life at pH 8:     675.915  years  
  Kb Half-Life at pH 7:    6759.149  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.282 (BCF = 1.913)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.437E+008  hours   (1.015E+007 days)
    Half-Life from Model Lake : 2.658E+009  hours   (1.108E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.98e-005       12.2         1000       
   Water     37              900          1000       
   Soil      62.9            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

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