ChemSpider 2D Image | METHYL 4-[1-(4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-AMIDO]BENZOATE | C20H20N2O4

METHYL 4-[1-(4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-AMIDO]BENZOATE

  • Molecular FormulaC20H20N2O4
  • Average mass352.384 Da
  • Monoisotopic mass352.142303 Da
  • ChemSpider ID2164539

More details:

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

4-({[1-(4-Méthylphényl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[[[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-({[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)benzoate [ACD/IUPAC Name]
METHYL 4-[1-(4-METHYLPHENYL)-5-OXOPYRROLIDINE-3-AMIDO]BENZOATE
Methyl-4-({[1-(4-methylphenyl)-5-oxo-3-pyrrolidinyl]carbonyl}amino)benzoat [German] [ACD/IUPAC Name]
4-[(5-Oxo-1-p-tolyl-pyrrolidine-3-carbonyl)-amino]-benzoic acid methyl ester
4-[[5-keto-1-(p-tolyl)pyrrolidine-3-carbonyl]amino]benzoic acid methyl ester
METHYL 4-(([1-(4-METHYLPHENYL)-5-OXO-3-PYRROLIDINYL]CARBONYL)AMINO)BENZOATE
methyl 4-({[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbonyl}amino)benzoate

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

BAS 01199517 [DBID]
BIM-0009992.P001 [DBID]
CBMicro_009929 [DBID]
MLS000120927 [DBID]
SMR000118376 [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: 664.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.5±31.5 °C
Index of Refraction: 1.628
Molar Refractivity: 96.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.36
ACD/KOC (pH 5.5): 745.82
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.36
ACD/KOC (pH 7.4): 745.82
Polar Surface Area: 76 Å2
Polarizability: 38.4±0.5 10-24cm3
Surface Tension: 57.8±3.0 dyne/cm
Molar Volume: 273.2±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-012  (Modified Grain method)
    Subcooled liquid VP: 7.35E-010 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):  68.1
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.288E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -11.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.824
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2289
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3774  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9106  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4203
   Biowin6 (MITI Non-Linear Model):   0.1421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5432
 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):  9.8E-008 Pa (7.35E-010 mm Hg)
  Log Koa (Koawin est  ): 13.824
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  30.6 
       Octanol/air (Koa) model:  16.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.3372 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.632 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    :  2650
      Log Koc:  3.423 

 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 = 1.053 (BCF = 11.3)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.572E+010  hours   (6.551E+008 days)
    Half-Life from Model Lake : 1.715E+011  hours   (7.147E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.00118         7.26         1000       
   Water     18.6            900          1000       
   Soil      81.3            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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