ChemSpider 2D Image | Diethyl 5-oxo-3-phenyl-2,2-pyrrolidinedicarboxylate | C16H19NO5

Diethyl 5-oxo-3-phenyl-2,2-pyrrolidinedicarboxylate

  • Molecular FormulaC16H19NO5
  • Average mass305.326 Da
  • Monoisotopic mass305.126312 Da
  • ChemSpider ID89070

More details:

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

10285-06-0 [RN]
2,2-diethyl 5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
2,2-Pyrrolidinedicarboxylic acid, 5-oxo-3-phenyl-, diethyl ester [ACD/Index Name]
5-Oxo-3-phényl-2,2-pyrrolidinedicarboxylate de diéthyle [French] [ACD/IUPAC Name]
Diethyl 5-oxo-3-phenyl-2,2-pyrrolidinedicarboxylate [ACD/IUPAC Name]
diethyl 5-oxo-3-phenylpyrrolidine-2,2-dicarboxylate
Diethyl-5-oxo-3-phenyl-2,2-pyrrolidindicarboxylat [German] [ACD/IUPAC Name]
13992-75-1 [RN]
1414-01-3 [RN]
4-PHENYL-5,5-DICARBETHOXY-2-PYRROLIDIN-1-YLNE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 154920 [DBID]
NSC154920 [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: 452.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.4±28.7 °C
Index of Refraction: 1.526
Molar Refractivity: 77.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.35
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.95
ACD/KOC (pH 5.5): 153.54
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 7.95
ACD/KOC (pH 7.4): 153.54
Polar Surface Area: 82 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 252.1±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.04E-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):  352.5
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2546.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.31E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.035E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -11.025  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1595
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4857  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8535  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8362
   Biowin6 (MITI Non-Linear Model):   0.8683
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2898
 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):  0.000139 Pa (1.04E-006 mm Hg)
  Log Koa (Koawin est  ): 12.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0216 
       Octanol/air (Koa) model:  1.53 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.439 
       Mackay model           :  0.634 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9567 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.432 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.536 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.5
      Log Koc:  2.684 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.602E-006  L/mol-sec
  Kb Half-Life at pH 8:    8442.323  years  
  Kb Half-Life at pH 7: 8.442E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.662 (BCF = 4.594)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.31E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.429E+009  hours   (1.845E+008 days)
    Half-Life from Model Lake : 4.831E+010  hours   (2.013E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       4.82e-006       12.9         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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