ChemSpider 2D Image | (5Z)-5-(4-Fluorobenzylidene)-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione | C17H12FNO3S

(5Z)-5-(4-Fluorobenzylidene)-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC17H12FNO3S
  • Average mass329.345 Da
  • Monoisotopic mass329.052185 Da
  • ChemSpider ID1692608

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-5-(4-Fluorbenzyliden)-3-(4-methoxyphenyl)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-5-(4-Fluorobenzylidene)-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-5-(4-Fluorobenzylidène)-3-(4-méthoxyphényl)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 5-[(4-fluorophenyl)methylene]-3-(4-methoxyphenyl)-, (5Z)- [ACD/Index Name]
(5Z)-5-[(4-fluorophenyl)methylidene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione
300557-57-7 [RN]
5-(4-Fluoro-benzylidene)-3-(4-methoxy-phenyl)-thiazolidine-2,4-dione
5-[(4-fluorophenyl)methylene]-3-(4-methoxyphenyl)-1,3-thiazolidine-2,4-dione

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

ZINC01210077 [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: 487.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.3±3.0 kJ/mol
    Flash Point: 248.3±31.5 °C
    Index of Refraction: 1.677
    Molar Refractivity: 87.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.90
    ACD/KOC (pH 5.5): 1309.71
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.90
    ACD/KOC (pH 7.4): 1309.71
    Polar Surface Area: 72 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 60.1±3.0 dyne/cm
    Molar Volume: 232.4±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.92E-011  (Modified Grain method)
    Subcooled liquid VP: 6.64E-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):  21.04
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.8522 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.013E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -5.819  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0873
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0063  (months      )
   Biowin4 (Primary Survey Model) :   3.4631  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0173
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0976
 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):  8.85E-007 Pa (6.64E-009 mm Hg)
  Log Koa (Koawin est  ): 8.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39 
       Octanol/air (Koa) model:  0.000177 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.014 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.7900 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.866 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): 0.994 (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 = 1.638 (BCF = 43.45)
       log Kow used: 3.04 (estimated)

 Volatilization from Water:
    Henry LC:  3.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.864E+004  hours   (1193 days)
    Half-Life from Model Lake : 3.126E+005  hours   (1.303E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               6.05  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.92  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       0.0937          3.99         1000       
   Water     14.9            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  0.41            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement