ChemSpider 2D Image | 3-[(5Z)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid | C18H12N2O4S3

3-[(5Z)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid

  • Molecular FormulaC18H12N2O4S3
  • Average mass416.494 Da
  • Monoisotopic mass415.995911 Da
  • ChemSpider ID1533063

  • Double-bond stereo - Double-bond stereo

More details:

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

3-[(5Z)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylen}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propansäure [German] [ACD/IUPAC Name]
3-[(5Z)-5-{[5-(1,3-Benzothiazol-2-yl)-2-furyl]methylene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid [ACD/IUPAC Name]
3-Thiazolidinepropanoic acid, 5-[[5-(2-benzothiazolyl)-2-furanyl]methylene]-4-oxo-2-thioxo-, (5Z)- [ACD/Index Name]
Acide 3-[(5Z)-5-{[5-(1,3-benzothiazol-2-yl)-2-furyl]méthylène}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoïque [French] [ACD/IUPAC Name]
1164516-08-8 [RN]
3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)-2-furyl]methylene]-4-keto-2-thioxo-thiazolidin-3-yl]propionic acid
3-[(5Z)-5-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
3-[(5Z)-5-{[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylidene}-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanoic acid
3-[5-(5-Benzothiazol-2-yl-furan-2-ylmethylene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionic acid
3-{5-[(5-benzothiazol-2-yl(2-furyl))methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}propanoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000551806 [DBID]
SMR000145731 [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: 655.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.4±3.0 kJ/mol
    Flash Point: 350.3±34.3 °C
    Index of Refraction: 1.797
    Molar Refractivity: 108.3±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.97
    ACD/LogD (pH 5.5): 1.13
    ACD/BCF (pH 5.5): 2.17
    ACD/KOC (pH 5.5): 27.22
    ACD/LogD (pH 7.4): -0.65
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 169 Å2
    Polarizability: 42.9±0.5 10-24cm3
    Surface Tension: 100.3±5.0 dyne/cm
    Molar Volume: 254.0±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) =  2.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  684.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  298.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.84E-016  (Modified Grain method)
    Subcooled liquid VP: 4.35E-013 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):  14.37
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  780.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.38E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.464E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -17.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8321
   Biowin2 (Non-Linear Model)     :   0.6056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5892  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8378  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0648
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1391
 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):  5.8E-011 Pa (4.35E-013 mm Hg)
  Log Koa (Koawin est  ): 19.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E+004 
       Octanol/air (Koa) model:  1.03E+007 
   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 = 131.5152 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 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    :  5665
      Log Koc:  3.753 

 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: 2.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.02E+015  hours   (2.092E+014 days)
    Half-Life from Model Lake : 5.477E+016  hours   (2.282E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       8.85e-006       1.7          1000       
   Water     15.1            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.152           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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