ChemSpider 2D Image | Methyl 3-{[4-chloro-5-{(E)-[(4-chlorobenzoyl)hydrazono]methyl}-2-oxo-1,3-thiazol-3(2H)-yl]methyl}benzoate | C20H15Cl2N3O4S

Methyl 3-{[4-chloro-5-{(E)-[(4-chlorobenzoyl)hydrazono]methyl}-2-oxo-1,3-thiazol-3(2H)-yl]methyl}benzoate

  • Molecular FormulaC20H15Cl2N3O4S
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5271031

  • Double-bond stereo - Double-bond stereo

More details:

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

3-{[4-Chloro-5-{(E)-[(4-chlorobenzoyl)hydrazono]méthyl}-2-oxo-1,3-thiazol-3(2H)-yl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[4-chloro-5-[(E)-[2-(4-chlorobenzoyl)hydrazinylidene]methyl]-2-oxo-3(2H)-thiazolyl]methyl]-, methyl ester [ACD/Index Name]
Methyl 3-{[4-chloro-5-{(E)-[(4-chlorobenzoyl)hydrazono]methyl}-2-oxo-1,3-thiazol-3(2H)-yl]methyl}benzoate [ACD/IUPAC Name]
Methyl-3-{[4-chlor-5-{(E)-[(4-chlorbenzoyl)hydrazono]methyl}-2-oxo-1,3-thiazol-3(2H)-yl]methyl}benzoat [German] [ACD/IUPAC Name]
609790-60-5 [RN]
methyl 3-({4-chloro-5-[(E)-{2-[(4-chlorophenyl)carbonyl]hydrazinylidene}methyl]-2-oxo-1,3-thiazol-3(2H)-yl}methyl)benzoate
methyl 3-[[4-chloro-5-[(E)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-oxo-1,3-thiazol-3-yl]methyl]benzoate

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

    No predicted properties have been calculated for this compound.

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.31E-015  (Modified Grain method)
    Subcooled liquid VP: 3.73E-012 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):  0.8318
       log Kow used: 3.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7372 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.900E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (KowWin est)
  Log Kaw used:  -10.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.484
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4864
   Biowin2 (Non-Linear Model)     :   0.0859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8868  (months      )
   Biowin4 (Primary Survey Model) :   3.3345  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4019
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4252
 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):  4.97E-010 Pa (3.73E-012 mm Hg)
  Log Koa (Koawin est  ): 14.484
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03E+003 
       Octanol/air (Koa) model:  74.8 
   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 =  27.6690 E-12 cm3/molecule-sec
      Half-Life =     0.387 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.639 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   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    :  1.873E+004
      Log Koc:  4.272 

 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 = 2.151 (BCF = 141.7)
       log Kow used: 3.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.138E+009  hours   (1.308E+008 days)
    Half-Life from Model Lake : 3.424E+010  hours   (1.427E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              18.44  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.21  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       0.123           8.42         1000       
   Water     11.7            1.44e+003    1000       
   Soil      86.5            2.88e+003    1000       
   Sediment  1.67            1.3e+004     0          
     Persistence Time: 2.01e+003 hr

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