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Search term: BIFVGGXTURULTA (Found by InChIKey (skeleton match))
ChemSpider 2D Image | benzoic acid, 4-(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)- | C10H9N3O2S

benzoic acid, 4-(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)-

  • Molecular FormulaC10H9N3O2S
  • Average mass235.262 Da
  • Monoisotopic mass235.041550 Da
  • ChemSpider ID1636261

More details:

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

4-(3-Methyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoesäure [German] [ACD/IUPAC Name]
4-(3-Methyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoic acid [ACD/IUPAC Name]
Acide 4-(3-méthyl-5-thioxo-1,5-dihydro-4H-1,2,4-triazol-4-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(1,5-dihydro-3-methyl-5-thioxo-4H-1,2,4-triazol-4-yl)- [ACD/Index Name]
benzoic acid, 4-(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)-
4-(3-Mercapto-5-methyl-[1,2,4]triazol-4-yl)-benzoic acid
4-(3-mercapto-5-methyl-4H-1,2,4-triazol-4-yl)benzoic acid
4-(3-methyl-5-sulfanyl-4H-1,2,4-triazol-4-yl)benzoic acid
4-(3-methyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)benzoic acid
4-(5-methyl-3-sulfanyl-1,2,4-triazol-4-yl)benzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

SDCCGMLS-0065239.P001 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 402.8±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.0±3.0 kJ/mol
    Flash Point: 197.4±29.3 °C
    Index of Refraction: 1.714
    Molar Refractivity: 62.4±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.25
    ACD/LogD (pH 5.5): -0.46
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.22
    ACD/LogD (pH 7.4): -2.69
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 97 Å2
    Polarizability: 24.8±0.5 10-24cm3
    Surface Tension: 56.8±7.0 dyne/cm
    Molar Volume: 159.2±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.31E-008 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):  28.09
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.31 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.179E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -8.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.281
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0226
   Biowin2 (Non-Linear Model)     :   0.9917
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7129  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7215  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5491
   Biowin6 (MITI Non-Linear Model):   0.3929
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0725
 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):  1.11E-005 Pa (8.31E-008 mm Hg)
  Log Koa (Koawin est  ): 12.281
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.271 
       Octanol/air (Koa) model:  0.469 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.9523 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.118E+007  hours   (8.825E+005 days)
    Half-Life from Model Lake : 2.311E+008  hours   (9.627E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       0.00456         2.18         1000       
   Water     11.9            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  0.903           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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