ChemSpider 2D Image | (5Z)-5-(4-Methoxybenzylidene)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione | C18H15NO3S

(5Z)-5-(4-Methoxybenzylidene)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H15NO3S
  • Average mass325.382 Da
  • Monoisotopic mass325.077271 Da
  • ChemSpider ID1289807

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Methoxybenzyliden)-3-(3-methylphenyl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-5-(4-Methoxybenzylidene)-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-5-(4-Méthoxybenzylidène)-3-(3-méthylphényl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(4-methoxyphenyl)methylene]-3-(3-methylphenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione
5-[(4-methoxyphenyl)methylene]-3-(3-methylphenyl)-1,3-thiazolidine-2,4-dione

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

BIM-0000300.P001 [DBID]
ZINC01190569 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 510.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.1±3.0 kJ/mol
Flash Point: 262.4±32.9 °C
Index of Refraction: 1.680
Molar Refractivity: 92.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.26
ACD/LogD (pH 5.5): 3.46
ACD/BCF (pH 5.5): 250.67
ACD/KOC (pH 5.5): 1815.04
ACD/LogD (pH 7.4): 3.46
ACD/BCF (pH 7.4): 250.67
ACD/KOC (pH 7.4): 1815.05
Polar Surface Area: 72 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 244.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  538.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  230.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-011  (Modified Grain method)
    Subcooled liquid VP: 2.87E-009 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):  11.23
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.51E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.710E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -5.843  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.7709
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3471  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0532
   Biowin6 (MITI Non-Linear Model):   0.0144
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2742
 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):  3.83E-007 Pa (2.87E-009 mm Hg)
  Log Koa (Koawin est  ): 9.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.84 
       Octanol/air (Koa) model:  0.00041 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0318 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.0123 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.528 Hrs
   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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1813
      Log Koc:  3.258 

 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 = 1.905 (BCF = 80.36)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  3.51E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.009E+004  hours   (1254 days)
    Half-Life from Model Lake : 3.284E+005  hours   (1.368E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       0.0934          2.48         1000       
   Water     17.4            900          1000       
   Soil      81.5            1.8e+003     1000       
   Sediment  0.951           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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