ChemSpider 2D Image | 3-[({[4-Methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid | C16H14N6O3S

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

  • Molecular FormulaC16H14N6O3S
  • Average mass370.386 Da
  • Monoisotopic mass370.084808 Da
  • ChemSpider ID4464961

More details:

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

3-[({[4-Methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoesäure [German] [ACD/IUPAC Name]
3-[({[4-Methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 3-[(2-{[4-méthyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acétyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[2-[[4-methyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]thio]acetyl]amino]- [ACD/Index Name]
3-(2-((4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl)thio)acetamido)benzoic acid
3-[({[4-methyl-5-(pyrazin-2-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]benzoic acid
3-[[2-[(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzoic acid
3-[2-(4-methyl-5-pyrazin-2-yl-1,2,4-triazol-3-ylthio)acetylamino]benzoic acid
3-[2-(4-Methyl-5-pyrazin-2-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetylamino]-benzoic acid
887672-73-3 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A4049/0172693 [DBID]
BAS 13776466 [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: 1.735
    Molar Refractivity: 98.0±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 2.44
    ACD/LogD (pH 5.5): 0.33
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.97
    ACD/LogD (pH 7.4): -1.16
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 148 Å2
    Polarizability: 38.9±0.5 10-24cm3
    Surface Tension: 67.2±7.0 dyne/cm
    Molar Volume: 244.4±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  989.6
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11993 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 :   6.67E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.261E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -20.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.354
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9582
   Biowin2 (Non-Linear Model)     :   0.9460
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5265  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2212
   Biowin6 (MITI Non-Linear Model):   0.0280
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1878
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 21.354
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  5.55E+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 =  10.0068 E-12 cm3/molecule-sec
      Half-Life =     1.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.826 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    :  971.9
      Log Koc:  2.988 

 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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  6.67E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.689E+019  hours   (7.039E+017 days)
    Half-Life from Model Lake : 1.843E+020  hours   (7.679E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       1.11e-010       25.7         1000       
   Water     42.6            900          1000       
   Soil      57.3            1.8e+003     1000       
   Sediment  0.0868          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

    Click to predict properties on the Chemicalize site


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