ChemSpider 2D Image | 2-(4-Methoxyphenyl)-2-oxoethyl 1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxo-3-pyrrolidinecarboxylate | C24H22N2O6S

2-(4-Methoxyphenyl)-2-oxoethyl 1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxo-3-pyrrolidinecarboxylate

  • Molecular FormulaC24H22N2O6S
  • Average mass466.506 Da
  • Monoisotopic mass466.119843 Da
  • ChemSpider ID2890962

More details:

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

1-[4-(3-Méthoxyphényl)-1,3-thiazol-2-yl]-5-oxo-3-pyrrolidinecarboxylate de 2-(4-méthoxyphényl)-2-oxoéthyle [French] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-2-oxoethyl 1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxo-3-pyrrolidinecarboxylate [ACD/IUPAC Name]
2-(4-methoxyphenyl)-2-oxoethyl 1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
2-(4-Methoxyphenyl)-2-oxoethyl-1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxo-3-pyrrolidincarboxylat [German] [ACD/IUPAC Name]
3-Pyrrolidinecarboxylic acid, 1-[4-(3-methoxyphenyl)-2-thiazolyl]-5-oxo-, 2-(4-methoxyphenyl)-2-oxoethyl ester [ACD/Index Name]
[2-(4-methoxyphenyl)-2-oxoethyl] 1-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
1-[4-(3-Methoxy-phenyl)-thiazol-2-yl]-5-oxo-pyrrolidine-3-carboxylic acid 2-(4-methoxy-phenyl)-2-oxo-ethyl ester
2-(4-methoxyphenyl)-2-oxoethyl 1-(4-(3-methoxyphenyl)thiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
865073-31-0 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 665.5±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 97.9±3.0 kJ/mol
    Flash Point: 356.3±34.3 °C
    Index of Refraction: 1.611
    Molar Refractivity: 121.6±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 2.53
    ACD/LogD (pH 5.5): 3.33
    ACD/BCF (pH 5.5): 201.19
    ACD/KOC (pH 5.5): 1550.40
    ACD/LogD (pH 7.4): 3.33
    ACD/BCF (pH 7.4): 201.34
    ACD/KOC (pH 7.4): 1551.52
    Polar Surface Area: 123 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 56.2±3.0 dyne/cm
    Molar Volume: 350.0±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  633.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.77E-014  (Modified Grain method)
    Subcooled liquid VP: 1E-011 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):  0.4409
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.4863 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.464E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -17.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.896
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1804
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1155  (months      )
   Biowin4 (Primary Survey Model) :   3.7411  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4789
   Biowin6 (MITI Non-Linear Model):   0.0964
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7884
 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):  1.33E-009 Pa (1E-011 mm Hg)
  Log Koa (Koawin est  ): 21.896
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.25E+003 
       Octanol/air (Koa) model:  1.93E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.4252 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3663
      Log Koc:  3.564 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.226E-001  L/mol-sec
  Kb Half-Life at pH 8:      11.102  days   
  Kb Half-Life at pH 7:     111.015  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.547 (BCF = 35.28)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.977E+016  hours   (1.657E+015 days)
    Half-Life from Model Lake : 4.338E+017  hours   (1.808E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       2.55e-008       3.86         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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