ChemSpider 2D Image | (5Z)-3-(3-Buten-2-yl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione | C18H14FNO3S

(5Z)-3-(3-Buten-2-yl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione

  • Molecular FormulaC18H14FNO3S
  • Average mass343.372 Da
  • Monoisotopic mass343.067841 Da
  • ChemSpider ID5014666

  • Double-bond stereo - Double-bond stereo

More details:

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

(5Z)-3-(3-Buten-2-yl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione [ACD/IUPAC Name]
(5Z)-3-(3-Butén-2-yl)-5-{[5-(3-fluorophényl)-2-furyl]méthylène}-1,3-thiazolidine-2,4-dione [French] [ACD/IUPAC Name]
(5Z)-3-(3-Buten-2-yl)-5-{[5-(3-fluorphenyl)-2-furyl]methylen}-1,3-thiazolidin-2,4-dion [German] [ACD/IUPAC Name]
(5Z)-3-(But-3-en-2-yl)-5-{[5-(3-fluorophenyl)-2-furyl]methylene}-1,3-thiazolidine-2,4-dione
2,4-Thiazolidinedione, 5-[[5-(3-fluorophenyl)-2-furanyl]methylene]-3-(1-methyl-2-propen-1-yl)-, (5Z)- [ACD/Index Name]
(5Z)-3-(but-3-en-2-yl)-5-{[5-(3-fluorophenyl)furan-2-yl]methylidene}-1,3-thiazolidine-2,4-dione
(5Z)-3-but-3-en-2-yl-5-[[5-(3-fluorophenyl)furan-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
444763-62-6 [RN]
5-[5-(3-Fluoro-phenyl)-furan-2-ylmethylene]-3-(1-methyl-allyl)-thiazolidine-2,4-dione
5-{[5-(3-fluorophenyl)-2-furyl]methylene}-3-(1-methylprop-2-enyl)-1,3-thiazolidine-2,4-dione

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

AN-698/41239342 [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: 476.4±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.0±3.0 kJ/mol
    Flash Point: 241.9±31.5 °C
    Index of Refraction: 1.634
    Molar Refractivity: 91.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.05
    ACD/LogD (pH 5.5): 3.94
    ACD/BCF (pH 5.5): 582.83
    ACD/KOC (pH 5.5): 3320.31
    ACD/LogD (pH 7.4): 3.94
    ACD/BCF (pH 7.4): 582.83
    ACD/KOC (pH 7.4): 3320.31
    Polar Surface Area: 76 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 52.6±3.0 dyne/cm
    Molar Volume: 256.0±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.61E-011  (Modified Grain method)
    Subcooled liquid VP: 3.95E-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):  0.8762
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2782 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.57E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.346E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  -5.836  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2259
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0334  (months      )
   Biowin4 (Primary Survey Model) :   3.3658  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2682
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2760
 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):  5.27E-007 Pa (3.95E-009 mm Hg)
  Log Koa (Koawin est  ): 10.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.7 
       Octanol/air (Koa) model:  0.00597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.323 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.7159 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.300000 E-17 cm3/molecule-sec
      Half-Life =     0.347 Days (at 7E11 mol/cm3)
      Half-Life =      8.335 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.926E+004
      Log Koc:  4.773 

 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 = 2.807 (BCF = 640.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  3.57E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.039E+004  hours   (1266 days)
    Half-Life from Model Lake : 3.317E+005  hours   (1.382E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              58.63  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    58.09  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       0.0368          1.6          1000       
   Water     11.3            1.44e+003    1000       
   Soil      76.2            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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