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Search term: MF = 'C_{19}H_{13}Cl_{2}NO_{3}S'
ChemSpider 2D Image | (2E,5E)-5-(2,3-Dichlorobenzylidene)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one | C19H13Cl2NO3S

(2E,5E)-5-(2,3-Dichlorobenzylidene)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one

  • Molecular FormulaC19H13Cl2NO3S
  • Average mass406.282 Da
  • Monoisotopic mass404.999329 Da
  • ChemSpider ID6462056

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,5E)-5-(2,3-Dichlorbenzyliden)-2-[2-(4-methoxyphenyl)-2-oxoethyliden]-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(2E,5E)-5-(2,3-Dichlorobenzylidene)-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(2E,5E)-5-(2,3-Dichlorobenzylidène)-2-[2-(4-méthoxyphényl)-2-oxoéthylidène]-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[(2,3-dichlorophenyl)methylene]-2-[2-(4-methoxyphenyl)-2-oxoethylidene]-, (2E,5E)- [ACD/Index Name]

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

ZINC07016024 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 634.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±31.5 °C
Index of Refraction: 1.725
Molar Refractivity: 108.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.40
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1460.56
ACD/KOC (pH 5.5): 6408.53
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1458.34
ACD/KOC (pH 7.4): 6398.81
Polar Surface Area: 81 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 273.0±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  570.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.72E-012  (Modified Grain method)
    Subcooled liquid VP: 4.25E-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):  0.4223
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.584 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.14E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -11.677  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5382
   Biowin2 (Non-Linear Model)     :   0.0907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7533  (months      )
   Biowin4 (Primary Survey Model) :   3.1912  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0257
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6448
 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):  5.67E-008 Pa (4.25E-010 mm Hg)
  Log Koa (Koawin est  ): 16.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  52.9 
       Octanol/air (Koa) model:  3.44E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.6730 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.674 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 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    :  2.689E+004
      Log Koc:  4.430 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.906 (BCF = 80.46)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  5.14E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.296E+010  hours   (9.567E+008 days)
    Half-Life from Model Lake : 2.505E+011  hours   (1.044E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              54.44  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.93  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       0.000773        2.62         1000       
   Water     7.79            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.17            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

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