ChemSpider 2D Image | 3-(5-{(Z)-[2,4-Dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid | C18H11NO5S

3-(5-{(Z)-[2,4-Dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid

  • Molecular FormulaC18H11NO5S
  • Average mass353.349 Da
  • Monoisotopic mass353.035797 Da
  • ChemSpider ID1709938
  • Double-bond stereo - Double-bond stereo

More details:

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

3-(5-{(Z)-[2,4-Dioxo-3-(2-propin-1-yl)-1,3-thiazolidin-5-yliden]methyl}-2-furyl)benzoesäure [German] [ACD/IUPAC Name]
3-(5-{(Z)-[2,4-Dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid [ACD/IUPAC Name]
3-(5-{(Z)-[2,4-Dioxo-3-(prop-2-yn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid
Acide 3-(5-{(Z)-[2,4-dioxo-3-(2-propyn-1-yl)-1,3-thiazolidin-5-ylidène]méthyl}-2-furyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[5-[(Z)-[2,4-dioxo-3-(2-propyn-1-yl)-5-thiazolidinylidene]methyl]-2-furanyl]- [ACD/Index Name]
(Z)-3-(5-((2,4-dioxo-3-(prop-2-yn-1-yl)thiazolidin-5-ylidene)methyl)furan-2-yl)benzoic acid
3-(5-{(Z)-[2,4-dioxo-3-(prop-2-yn-1-yl)-1,3-thiazolidin-5-ylidene]methyl}furan-2-yl)benzoic acid
3-(5-{[2,4-dioxo-3-(2-propynyl)-1,3-thiazolidin-5-ylidene]methyl}-2-furyl)benzoic acid
3-[5-(2,4-Dioxo-3-prop-2-ynyl-thiazolidin-5-ylidenemethyl)-furan-2-yl]-benzoic acid
3-[5-[(Z)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]benzoic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

    Density: 1.5±0.1 g/cm3
    Boiling Point: 587.1±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 308.9±32.9 °C
    Index of Refraction: 1.699
    Molar Refractivity: 92.1±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.15
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 7.62
    ACD/KOC (pH 5.5): 56.77
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.92
    Polar Surface Area: 113 Å2
    Polarizability: 36.5±0.5 10-24cm3
    Surface Tension: 72.0±3.0 dyne/cm
    Molar Volume: 238.5±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) =  3.18
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  618.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  267.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.18E-014  (Modified Grain method)
        Subcooled liquid VP: 2.41E-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):  11.32
           log Kow used: 3.18 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  4.2013 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   7.71E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.128E-015 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  3.18  (KowWin est)
      Log Kaw used:  -11.501  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.681
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7562
       Biowin2 (Non-Linear Model)     :   0.6019
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.5062  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3457  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1428
       Biowin6 (MITI Non-Linear Model):   0.0171
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.4815
     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):  3.21E-009 Pa (2.41E-011 mm Hg)
      Log Koa (Koawin est  ): 14.681
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  934 
           Octanol/air (Koa) model:  118 
       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 = 120.7362 E-12 cm3/molecule-sec
          Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.063 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     2.103000 E-17 cm3/molecule-sec
          Half-Life =     0.545 Days (at 7E11 mol/cm3)
          Half-Life =     13.078 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    :  1938
          Log Koc:  3.287 
     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: 3.18 (estimated)
     Volatilization from Water:
        Henry LC:  7.71E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.427E+010  hours   (5.948E+008 days)
        Half-Life from Model Lake : 1.557E+011  hours   (6.488E+009 days)
     Removal In Wastewater Treatment:
        Total removal:               7.55  percent
        Total biodegradation:        0.14  percent
        Total sludge adsorption:     7.41  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       0.0259          1.83         1000       
       Water     14.3            900          1000       
       Soil      85.1            1.8e+003     1000       
       Sediment  0.491           8.1e+003     0          
         Persistence Time: 1.46e+003 hr

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