ChemSpider 2D Image | Methyl 2-{[(5-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino}benzoate | C19H18N2O4

Methyl 2-{[(5-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino}benzoate

  • Molecular FormulaC19H18N2O4
  • Average mass338.357 Da
  • Monoisotopic mass338.126648 Da
  • ChemSpider ID188768

More details:

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

2-{[(5-Oxo-1-phényl-3-pyrrolidinyl)carbonyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(5-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-{[(5-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino}benzoate [ACD/IUPAC Name]
Methyl-2-{[(5-oxo-1-phenyl-3-pyrrolidinyl)carbonyl]amino}benzoat [German] [ACD/IUPAC Name]
2-[(5-Oxo-1-phenyl-pyrrolidine-3-carbonyl)-amino]-benzoic acid methyl ester
39630-04-1 [RN]
54825-93-3 [RN]
Benzoic acid, 2-(((5-oxo-1-phenyl-3-pyrrolidinyl)carbonyl)amino)-, methyl ester
METHYL 2-([(5-OXO-1-PHENYL-3-PYRROLIDINYL)CARBONYL]AMINO)BENZOATE
METHYL 2-(5-OXO-1-PHENYLPYRROLIDINE-3-AMIDO)BENZOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0449804 [DBID]
MLS000106786 [DBID]
SMR000111162 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 639.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.4±3.0 kJ/mol
Flash Point: 340.5±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 92.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 61.23
ACD/KOC (pH 5.5): 661.83
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 61.23
ACD/KOC (pH 7.4): 661.83
Polar Surface Area: 76 Å2
Polarizability: 36.5±0.5 10-24cm3
Surface Tension: 60.0±3.0 dyne/cm
Molar Volume: 256.9±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.77E-012  (Modified Grain method)
    Subcooled liquid VP: 1.46E-009 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):  111.6
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.07 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.100E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -11.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.707
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3090
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5052  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.0043  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4288
   Biowin6 (MITI Non-Linear Model):   0.1707
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0487
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 13.707
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  12.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.3969 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1670
      Log Koc:  3.223 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.936 (BCF = 8.627)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.701E+010  hours   (7.089E+008 days)
    Half-Life from Model Lake : 1.856E+011  hours   (7.734E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.37  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  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       0.000553        7.92         1000       
   Water     21              900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 1.48e+003 hr

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