ChemSpider 2D Image | 5-(3,4-Dihydroxy-benzylidene)-3-phenyl-2-thioxo-thiazolidin-4-one | C16H11NO3S2

5-(3,4-Dihydroxy-benzylidene)-3-phenyl-2-thioxo-thiazolidin-4-one

  • Molecular FormulaC16H11NO3S2
  • Average mass329.393 Da
  • Monoisotopic mass329.018036 Da
  • ChemSpider ID1679525
  • Double-bond stereo - Double-bond stereo


More details:






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

(5Z)-5-(3,4-Dihydroxybenzyliden)-3-phenyl-2-thioxo-1,3-thiazolidin-4-on [German] [ACD/IUPAC Name]
(5Z)-5-(3,4-Dihydroxybenzylidene)-3-phenyl-2-thioxo-1,3-thiazolidin-4-one [ACD/IUPAC Name]
(5Z)-5-(3,4-Dihydroxybenzylidène)-3-phényl-2-thioxo-1,3-thiazolidin-4-one [French] [ACD/IUPAC Name]
4-Thiazolidinone, 5-[(3,4-dihydroxyphenyl)methylene]-3-phenyl-2-thioxo-, (5Z)- [ACD/Index Name]
5-(3,4-Dihydroxy-benzylidene)-3-phenyl-2-thioxo-thiazolidin-4-one
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
129049-00-9 [RN]
5-(3,4-dihydroxybenzylidene)-3-phenyl-2-thioxothiazolidin-4-one
CHEMBL228097

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

ZINC02892122 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 538.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 279.7±32.9 °C
    Index of Refraction: 1.817
    Molar Refractivity: 89.8±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.08
    ACD/KOC (pH 5.5): 407.15
    ACD/LogD (pH 7.4): 2.21
    ACD/BCF (pH 7.4): 27.12
    ACD/KOC (pH 7.4): 355.19
    Polar Surface Area: 118 Å2
    Polarizability: 35.6±0.5 10-24cm3
    Surface Tension: 99.4±5.0 dyne/cm
    Molar Volume: 206.8±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) =  2.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  572.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  246.47  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.61E-014  (Modified Grain method)
        Subcooled liquid VP: 4.08E-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):  609.9
           log Kow used: 2.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  35886 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Phenols
           Thiazolidinones
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.15E-016  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.144E-017 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.00  (KowWin est)
      Log Kaw used:  -14.328  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  16.328
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.1606
       Biowin2 (Non-Linear Model)     :   0.9904
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5518  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6622  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0592
       Biowin6 (MITI Non-Linear Model):   0.0158
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.1891
     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):  5.44E-010 Pa (4.08E-012 mm Hg)
      Log Koa (Koawin est  ): 16.328
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  5.51E+003 
           Octanol/air (Koa) model:  5.22E+003 
       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 =  66.3820 E-12 cm3/molecule-sec
          Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.934 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
       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    :  3541
          Log Koc:  3.549 
    
     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 = 0.842 (BCF = 6.954)
           log Kow used: 2.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.15E-016 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  9.24E+012  hours   (3.85E+011 days)
        Half-Life from Model Lake : 1.008E+014  hours   (4.2E+012 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.25  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.15  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       0.000397        2.99         1000       
       Water     23.1            900          1000       
       Soil      76.9            1.8e+003     1000       
       Sediment  0.0889          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

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