ChemSpider 2D Image | 3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid | C17H9ClFN3O2S2

3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid

  • Molecular FormulaC17H9ClFN3O2S2
  • Average mass405.854 Da
  • Monoisotopic mass404.980865 Da
  • ChemSpider ID12600627

More details:

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

3-Chlor-6-[3-(4-fluorphenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-1-benzothiophen-2-carbonsäure [German] [ACD/IUPAC Name]
3-chloro-6-[3-(4-fluorophenyl)-5-sulfanyl-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid
3-Chloro-6-[3-(4-fluorophenyl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid [ACD/IUPAC Name]
Acide 3-chloro-6-[3-(4-fluorophényl)-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-1-benzothiophène-2-carboxylique [French] [ACD/IUPAC Name]
Benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-[3-(4-fluorophenyl)-1,5-dihydro-5-thioxo-4H-1,2,4-triazol-4-yl]- [ACD/Index Name]
benzo[b]thiophene-2-carboxylic acid, 3-chloro-6-[3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl]-
3-chloro-6-(3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl)benzo[b]thiophene-2-carboxylic acid
3-Chloro-6-[3-(4-fluoro-phenyl)-5-mercapto-[1,2,4]triazol-4-yl]-benzo[b]thiophene-2-carboxylic acid
3-chloro-6-[3-(4-fluorophenyl)-5-mercapto-4H-1,2,4-triazol-4-yl]-1-benzothiophene-2-carboxylic acid

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.7±0.1 g/cm3
    Boiling Point: 658.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 101.9±3.0 kJ/mol
    Flash Point: 352.2±34.3 °C
    Index of Refraction: 1.784
    Molar Refractivity: 102.1±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 7.06
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 4.56
    ACD/LogD (pH 7.4): 1.21
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.42
    Polar Surface Area: 135 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 63.4±7.0 dyne/cm
    Molar Volume: 242.3±7.0 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) =  5.18
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  590.77  (Adapted Stein & Brown method)
        Melting Pt (deg C):  255.00  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.99E-013  (Modified Grain method)
        Subcooled liquid VP: 1.28E-010 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):  0.1059
           log Kow used: 5.18 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.087887 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.82E-017  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.012E-012 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.18  (KowWin est)
      Log Kaw used:  -14.806  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  19.986
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :  -0.2612
       Biowin2 (Non-Linear Model)     :   0.0000
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.7766  (months      )
       Biowin4 (Primary Survey Model) :   3.1181  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.0372
       Biowin6 (MITI Non-Linear Model):   0.0000
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0314
     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):  1.71E-008 Pa (1.28E-010 mm Hg)
      Log Koa (Koawin est  ): 19.986
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  176 
           Octanol/air (Koa) model:  2.38E+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 =   7.1788 E-12 cm3/molecule-sec
          Half-Life =     1.490 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    17.879 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       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    :  3.114E+005
          Log Koc:  5.493 
     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 = 0.750 (BCF = 5.623)
           log Kow used: 5.18 (estimated)
     Volatilization from Water:
        Henry LC:  3.82E-017 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.088E+013  hours   (1.287E+012 days)
        Half-Life from Model Lake : 3.368E+014  hours   (1.403E+013 days)
     Removal In Wastewater Treatment:
        Total removal:              82.65  percent
        Total biodegradation:        0.71  percent
        Total sludge adsorption:    81.94  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       1.67e-006       35.8         1000       
       Water     5.42            1.44e+003    1000       
       Soil      70.2            2.88e+003    1000       
       Sediment  24.3            1.3e+004     0          
         Persistence Time: 3.74e+003 hr

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