ChemSpider 2D Image | ethyl 4-[3-({[(4-chlorophenyl)carbamoyl]methyl}sulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate | C21H19ClN2O5S

ethyl 4-[3-({[(4-chlorophenyl)carbamoyl]methyl}sulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate

  • Molecular FormulaC21H19ClN2O5S
  • Average mass446.904 Da
  • Monoisotopic mass446.070313 Da
  • ChemSpider ID3060693

More details:

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

4-[3-({2-[(4-Chlorophényl)amino]-2-oxoéthyl}sulfanyl)-2,5-dioxo-1-pyrrolidinyl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-[3-[[2-[(4-chlorophenyl)amino]-2-oxoethyl]thio]-2,5-dioxo-1-pyrrolidinyl]-, ethyl ester [ACD/Index Name]
ethyl 4-[3-({[(4-chlorophenyl)carbamoyl]methyl}sulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
Ethyl 4-[3-({2-[(4-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-2,5-dioxo-1-pyrrolidinyl]benzoate [ACD/IUPAC Name]
ethyl 4-[3-({2-[(4-chlorophenyl)amino]-2-oxoethyl}sulfanyl)-2,5-dioxopyrrolidin-1-yl]benzoate
Ethyl-4-[3-({2-[(4-chlorphenyl)amino]-2-oxoethyl}sulfanyl)-2,5-dioxo-1-pyrrolidinyl]benzoat [German] [ACD/IUPAC Name]
330864-75-0 [RN]
4-{3-[(4-Chloro-phenylcarbamoyl)-methylsulfanyl]-2,5-dioxo-pyrrolidin-1-yl}-benzoic acid ethyl ester
ethyl 4-(3-{[2-(4-chloroanilino)-2-oxoethyl]thio}-2,5-dioxopyrrolidin-1-yl)benzoate
ethyl 4-(3-{[N-(4-chlorophenyl)carbamoyl]methylthio}-2,5-dioxoazolidinyl)benzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2336/0098593 [DBID]
AJ-292/13607124 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 745.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.5 mmHg at 25°C
    Enthalpy of Vaporization: 108.7±3.0 kJ/mol
    Flash Point: 404.6±32.9 °C
    Index of Refraction: 1.652
    Molar Refractivity: 113.7±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.33
    ACD/LogD (pH 5.5): 2.22
    ACD/BCF (pH 5.5): 28.87
    ACD/KOC (pH 5.5): 386.36
    ACD/LogD (pH 7.4): 2.22
    ACD/BCF (pH 7.4): 28.87
    ACD/KOC (pH 7.4): 386.36
    Polar Surface Area: 118 Å2
    Polarizability: 45.1±0.5 10-24cm3
    Surface Tension: 67.1±5.0 dyne/cm
    Molar Volume: 311.0±5.0 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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  698.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  305.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-016  (Modified Grain method)
    Subcooled liquid VP: 1.8E-013 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):  7.565
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.86617 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.39E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.018E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -16.520  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.230
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7367
   Biowin2 (Non-Linear Model)     :   0.8050
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0910  (months      )
   Biowin4 (Primary Survey Model) :   3.4720  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0563
   Biowin6 (MITI Non-Linear Model):   0.0049
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8338
 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):  2.4E-011 Pa (1.8E-013 mm Hg)
  Log Koa (Koawin est  ): 19.230
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.25E+005 
       Octanol/air (Koa) model:  4.17E+006 
   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 =  46.5402 E-12 cm3/molecule-sec
      Half-Life =     0.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.758 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.659E+004
      Log Koc:  4.563 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.327E-001  L/mol-sec
  Kb Half-Life at pH 8:      60.434  days   
  Kb Half-Life at pH 7:       1.655  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.386 (BCF = 24.34)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.675E+015  hours   (6.979E+013 days)
    Half-Life from Model Lake : 1.827E+016  hours   (7.613E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       4.62e-005       5.52         1000       
   Water     12.6            1.44e+003    1000       
   Soil      87.3            2.88e+003    1000       
   Sediment  0.164           1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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