ChemSpider 2D Image | 3-[(4-Methylbenzyl)sulfanyl]-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-amine | C19H18N6S

3-[(4-Methylbenzyl)sulfanyl]-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC19H18N6S
  • Average mass362.451 Da
  • Monoisotopic mass362.131378 Da
  • ChemSpider ID4084887

More details:

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

3-[(4-Methylbenzyl)sulfanyl]-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-[(4-Methylbenzyl)sulfanyl]-5-(3-phenyl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-[(4-Méthylbenzyl)sulfanyl]-5-(3-phényl-1H-pyrazol-5-yl)-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
4H-1,2,4-Triazol-4-amine, 3-[[(4-methylphenyl)methyl]thio]-5-(3-phenyl-1H-pyrazol-5-yl)- [ACD/Index Name]
3-[(4-methylphenyl)methylsulfanyl]-5-(3-phenyl-1H-pyrazol-5-yl)-1,2,4-triazol-4-amine
5-[(4-methylphenyl)methylthio]-3-(3-phenylpyrazol-5-yl)-1,2,4-triazole-4-ylamine
879457-36-0 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 697.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 102.1±3.0 kJ/mol
    Flash Point: 375.6±34.3 °C
    Index of Refraction: 1.731
    Molar Refractivity: 105.6±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.39
    ACD/LogD (pH 5.5): 3.57
    ACD/BCF (pH 5.5): 301.97
    ACD/KOC (pH 5.5): 2073.65
    ACD/LogD (pH 7.4): 3.57
    ACD/BCF (pH 7.4): 301.75
    ACD/KOC (pH 7.4): 2072.14
    Polar Surface Area: 111 Å2
    Polarizability: 41.9±0.5 10-24cm3
    Surface Tension: 58.5±7.0 dyne/cm
    Molar Volume: 264.4±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) =  3.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-013  (Modified Grain method)
    Subcooled liquid VP: 5.25E-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):  7.723
       log Kow used: 3.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.738 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.18E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.275E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.31  (KowWin est)
  Log Kaw used:  -15.050  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.360
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7578
   Biowin2 (Non-Linear Model)     :   0.5592
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3454  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2612  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2982
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2791
 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):  7E-009 Pa (5.25E-011 mm Hg)
  Log Koa (Koawin est  ): 18.360
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  429 
       Octanol/air (Koa) model:  5.62E+005 
   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 = 125.7583 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.021 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    :  2.589E+006
      Log Koc:  6.413 

 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 = 1.851 (BCF = 70.88)
       log Kow used: 3.31 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.113E+013  hours   (2.13E+012 days)
    Half-Life from Model Lake : 5.578E+014  hours   (2.324E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               9.38  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.23  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       4.97e-006       2.04         1000       
   Water     12              900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.554           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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