ChemSpider 2D Image | (5E)-2,3-Bis(4-chlorophenyl)-5-[4-(dimethylamino)benzylidene]-1,3-thiazolidin-4-one 1,1-dioxide | C24H20Cl2N2O3S

(5E)-2,3-Bis(4-chlorophenyl)-5-[4-(dimethylamino)benzylidene]-1,3-thiazolidin-4-one 1,1-dioxide

  • Molecular FormulaC24H20Cl2N2O3S
  • Average mass487.398 Da
  • Monoisotopic mass486.057159 Da
  • ChemSpider ID4447910

  • Double-bond stereo - Double-bond stereo

More details:

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

(5E) 1,1-Dioxyde de 2,3-bis(4-chlorophényl)-5-[4-(diméthylamino)benzylidène]-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
(5E)-2,3-Bis(4-chlorophenyl)-5-[4-(dimethylamino)benzylidene]-1,3-thiazolidin-4-one 1,1-dioxide [ACD/IUPAC Name]
(5E)-2,3-Bis(4-chlorphenyl)-5-[4-(dimethylamino)benzyliden]-1,3-thiazolidin-4-on-1,1-dioxid [German] [ACD/IUPAC Name]
4-Thiazolidinone, 2,3-bis(4-chlorophenyl)-5-[[4-(dimethylamino)phenyl]methylene]-, 1,1-dioxide, (5E)- [ACD/Index Name]
2,3-Bis-(4-chloro-phenyl)-5-(4-dimethylamino-benzylidene)-1,1-dioxo-1λ*6*-thiazolidin-4-one
2,3-bis(4-chlorophenyl)-5-{[4-(dimethylamino)phenyl]methylene}-1,3-thiazolidine-1,1,4-trione

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

A0318/0014558 [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: 707.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 381.7±32.9 °C
Index of Refraction: 1.674
Molar Refractivity: 127.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.54
ACD/LogD (pH 5.5): 4.92
ACD/BCF (pH 5.5): 3209.82
ACD/KOC (pH 5.5): 11255.70
ACD/LogD (pH 7.4): 4.92
ACD/BCF (pH 7.4): 3213.94
ACD/KOC (pH 7.4): 11270.17
Polar Surface Area: 66 Å2
Polarizability: 50.7±0.5 10-24cm3
Surface Tension: 61.3±3.0 dyne/cm
Molar Volume: 340.9±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) =  5.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  631.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2E-014  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  0.0008949
       log Kow used: 5.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28241 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.27E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.433E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.78  (KowWin est)
  Log Kaw used:  -11.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.201
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1556
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3999  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7313  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5879
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9559
 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):  1.48E-009 Pa (1.11E-011 mm Hg)
  Log Koa (Koawin est  ): 17.201
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+003 
       Octanol/air (Koa) model:  3.9E+004 
   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 = 272.6510 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.245 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 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    :  5.486E+005
      Log Koc:  5.739 

 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 = 3.748 (BCF = 5592)
       log Kow used: 5.78 (estimated)

 Volatilization from Water:
    Henry LC:  9.27E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.394E+010  hours   (5.81E+008 days)
    Half-Life from Model Lake : 1.521E+011  hours   (6.338E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              90.94  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.18  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       0.00375         0.878        1000       
   Water     1.89            4.32e+003    1000       
   Soil      55              8.64e+003    1000       
   Sediment  43.1            3.89e+004    0          
     Persistence Time: 8.9e+003 hr

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