ChemSpider 2D Image | 3-[({[5-(4-Chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid | C18H15ClN4O3S

3-[({[5-(4-Chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid

  • Molecular FormulaC18H15ClN4O3S
  • Average mass402.855 Da
  • Monoisotopic mass402.055328 Da
  • ChemSpider ID856541

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

3-[({[5-(4-Chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid [ACD/IUPAC Name]
3-[({[5-(4-Chlorphenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoesäure [German] [ACD/IUPAC Name]
Acide 3-[(2-{[5-(4-chlorophényl)-4-méthyl-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]- [ACD/Index Name]
3-(2-((5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid
3-(2-{[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}acetamido)benzoic acid
3-[({[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]thio}acetyl)amino]benzoic acid
3-[[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
667879-66-5 [RN]
AB00332229-02
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-081/41965480 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.691
    Molar Refractivity: 105.8±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.87
    ACD/LogD (pH 5.5): 2.61
    ACD/BCF (pH 5.5): 25.36
    ACD/KOC (pH 5.5): 137.38
    ACD/LogD (pH 7.4): 1.11
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.43
    Polar Surface Area: 122 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 59.0±7.0 dyne/cm
    Molar Volume: 276.4±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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-014  (Modified Grain method)
    Subcooled liquid VP: 8.44E-012 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):  3.105
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.703 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -17.428  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.918
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7603
   Biowin2 (Non-Linear Model)     :   0.5954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1360  (months      )
   Biowin4 (Primary Survey Model) :   3.3144  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1390
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6855
 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):  1.13E-009 Pa (8.44E-012 mm Hg)
  Log Koa (Koawin est  ): 20.918
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.67E+003 
       Octanol/air (Koa) model:  2.03E+008 
   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 =  10.5963 E-12 cm3/molecule-sec
      Half-Life =     1.009 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.113 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    :  1.452E+004
      Log Koc:  4.162 

 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: 3.49 (estimated)

 Volatilization from Water:
    Henry LC:  9.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.289E+016  hours   (5.369E+014 days)
    Half-Life from Model Lake : 1.406E+017  hours   (5.857E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              12.81  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.62  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       9.04e-008       24.2         1000       
   Water     9.22            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.774           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

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