ChemSpider 2D Image | 3-Thiazolidinepropanoic acid, 5-[[5-(4-chlorophenyl)-2-furanyl]methylene]-4-oxo-2-thioxo- | C17H12ClNO4S2

3-Thiazolidinepropanoic acid, 5-[[5-(4-chlorophenyl)-2-furanyl]methylene]-4-oxo-2-thioxo-

  • Molecular FormulaC17H12ClNO4S2
  • Average mass393.865 Da
  • Monoisotopic mass392.989624 Da
  • ChemSpider ID1079111

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(5E)-5-{[5-(4-Chlorophenyl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid [ACD/IUPAC Name]
3-[(5E)-5-{[5-(4-Chlorphenyl)-2-furyl]methylen}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propansäure [German] [ACD/IUPAC Name]
3-Thiazolidinepropanoic acid, 5-[[5-(4-chlorophenyl)-2-furanyl]methylene]-4-oxo-2-thioxo-
3-Thiazolidinepropanoic acid, 5-[[5-(4-chlorophenyl)-2-furanyl]methylene]-4-oxo-2-thioxo-, (5E)- [ACD/Index Name]
Acide 3-[(5E)-5-{[5-(4-chlorophényl)-2-furyl]méthylène}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoïque [French] [ACD/IUPAC Name]
(E)-3-(5-((5-(4-chlorophenyl)furan-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)propanoic acid
(E)-3-(5((5-(4-CHLOROPHENYL)FURAN-2-YL)METHYLENE)-4-OXO-2-THIOXOTHIAZOLIDIN-3-YL)PROPANOIC ACID
259811-86-4 [RN]
3-(5-{[5-(4-chlorophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3 -yl)propanoic acid
3-(5-{[5-(4-chlorophenyl)(2-furyl)]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl)propanoic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 594.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.2±3.0 kJ/mol
    Flash Point: 313.6±32.9 °C
    Index of Refraction: 1.733
    Molar Refractivity: 99.6±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.65
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 8.83
    ACD/KOC (pH 5.5): 74.25
    ACD/LogD (pH 7.4): 0.15
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.21
    Polar Surface Area: 128 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 85.2±5.0 dyne/cm
    Molar Volume: 248.8±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.29E-014  (Modified Grain method)
    Subcooled liquid VP: 2.07E-011 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):  7.903
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  465.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.54E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.813E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -12.984  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.064
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6605
   Biowin2 (Non-Linear Model)     :   0.2201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7052  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0087
   Biowin6 (MITI Non-Linear Model):   0.0043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5414
 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):  2.76E-009 Pa (2.07E-011 mm Hg)
  Log Koa (Koawin est  ): 16.064
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+003 
       Octanol/air (Koa) model:  2.84E+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 = 102.9324 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.247 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    :  1524
      Log Koc:  3.183 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.54E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.575E+011  hours   (1.906E+010 days)
    Half-Life from Model Lake :  4.99E+012  hours   (2.079E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               6.43  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.30  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       0.00153         2.09         1000       
   Water     12.7            900          1000       
   Soil      87              1.8e+003     1000       
   Sediment  0.345           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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