ChemSpider 2D Image | Ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-3-pyrrolidinecarboxylate | C21H21NO5

Ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-3-pyrrolidinecarboxylate

  • Molecular FormulaC21H21NO5
  • Average mass367.395 Da
  • Monoisotopic mass367.141968 Da
  • ChemSpider ID2119468

More details:

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

1-(4-Méthoxybenzoyl)-2-oxo-4-phényl-3-pyrrolidinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
137427-81-7 [RN]
3-Pyrrolidinecarboxylic acid, 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-, ethyl ester
3-Pyrrolidinecarboxylic acid, 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-, ethyl ester [ACD/Index Name]
Ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
Ethyl-1-(4-methoxybenzoyl)-2-oxo-4-phenyl-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylicacid, 1-(4-methoxybenzoyl)-2-oxo-4-phenyl-, ethyl ester
Ethyl 1-(4-methoxybenzoyl)-2-oxo-4-phenylpyrrolidine-3-carboxylate
ethyl 1-[(4-methoxyphenyl)carbonyl]-2-oxo-4-phenylpyrrolidine-3-carboxylate

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

ChemDiv2_000022 [DBID]
MLS000106295 [DBID]
SMR000103264 [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: 544.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 283.3±30.1 °C
Index of Refraction: 1.581
Molar Refractivity: 98.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 3.28
ACD/BCF (pH 5.5): 182.60
ACD/KOC (pH 5.5): 1446.74
ACD/LogD (pH 7.4): 3.28
ACD/BCF (pH 7.4): 182.60
ACD/KOC (pH 7.4): 1446.72
Polar Surface Area: 73 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 295.6±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-011  (Modified Grain method)
    Subcooled liquid VP: 2.29E-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):  14.88
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0187 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.21E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.353E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -11.044  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0615
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4165  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5601  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3047
   Biowin6 (MITI Non-Linear Model):   0.0837
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2502
 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):  3.05E-007 Pa (2.29E-009 mm Hg)
  Log Koa (Koawin est  ): 13.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83 
       Octanol/air (Koa) model:  23.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       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 =  51.0456 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.514 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3029
      Log Koc:  3.481 

 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 = 1.567 (BCF = 36.87)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  2.21E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.078E+009  hours   (2.116E+008 days)
    Half-Life from Model Lake :  5.54E+010  hours   (2.308E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.00101         5.03         1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.262           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

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