ChemSpider 2D Image | (5Z)-3-(4-Ethoxyphenyl)-5-(4-fluorobenzylidene)-1,3-thiazolidine-2,4-dione | C18H14FNO3S

(5Z)-3-(4-Ethoxyphenyl)-5-(4-fluorobenzylidene)-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H14FNO3S
  • Average mass343.372 Da
  • Monoisotopic mass343.067841 Da
  • ChemSpider ID1281667

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-(4-Ethoxyphenyl)-5-(4-fluorbenzyliden)-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-3-(4-Ethoxyphenyl)-5-(4-fluorobenzylidene)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-3-(4-Éthoxyphényl)-5-(4-fluorobenzylidène)-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
2,4-Thiazolidinedione, 3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylene]-, (5Z)- [ACD/Index Name]
(5Z)-3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
3-(4-Ethoxyphenyl)-5-(4-fluorobenzylidene)-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
3-(4-ethoxyphenyl)-5-[(4-fluorophenyl)methylene]-1,3-thiazolidine-2,4-dione
301682-86-0 [RN]

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

BIM-0032127.P001 [DBID]
ZINC01787893 [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: 496.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.4±3.0 kJ/mol
    Flash Point: 253.9±31.5 °C
    Index of Refraction: 1.663
    Molar Refractivity: 92.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.31
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 362.08
    ACD/KOC (pH 5.5): 2361.54
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 362.08
    ACD/KOC (pH 7.4): 2361.54
    Polar Surface Area: 72 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 58.1±3.0 dyne/cm
    Molar Volume: 248.9±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.14E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  6.601
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.25801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.93E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -5.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0940
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9753  (months      )
   Biowin4 (Primary Survey Model) :   3.4429  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0250
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1236
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 9.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  0.000413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.032 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.1338 E-12 cm3/molecule-sec
      Half-Life =     0.213 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.560 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    :  3345
      Log Koc:  3.524 

 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 = 2.016 (BCF = 103.8)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.201E+004  hours   (917 days)
    Half-Life from Model Lake : 2.402E+005  hours   (1.001E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.0834          3.68         1000       
   Water     13.4            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  1.24            1.3e+004     0          
     Persistence Time: 1.76e+003 hr

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