ChemSpider 2D Image | 3-[3-(4-Methylphenyl)-1H-pyrazol-5-yl]-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine | C23H20N6S

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

  • Molecular FormulaC23H20N6S
  • Average mass412.510 Da
  • Monoisotopic mass412.147003 Da
  • ChemSpider ID4088854

More details:

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

3-[3-(4-Methylphenyl)-1H-pyrazol-5-yl]-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-[3-(4-Methylphenyl)-1H-pyrazol-5-yl]-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-[3-(4-Méthylphényl)-1H-pyrazol-5-yl]-5-[(1-naphtylméthyl)sulfanyl]-4H-1,2,4-triazol-4-amine [French] [ACD/IUPAC Name]
3-[5-(4-Methylphenyl)-1H-pyrazol-3-yl]-5-[(1-naphthylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine
4H-1,2,4-Triazol-4-amine, 3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-[(1-naphthalenylmethyl)thio]- [ACD/Index Name]
4H-1,2,4-triazol-4-amine, 3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-[(1-naphthalenylmethyl)thio]-
3-[3-(4-methylphenyl)-1H-pyrazol-5-yl]-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazol-4-amine
3-[3-(4-methylphenyl)pyrazol-5-yl]-5-(naphthylmethylthio)-1,2,4-triazole-4-ylamine
3-[5-(4-methylphenyl)-1H-pyrazol-3-yl]-5-[(naphthalen-1-ylmethyl)sulfanyl]-4H-1,2,4-triazol-4-amine
879477-64-2 [RN]

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

ZINC05207373 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 761.2±70.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.6 mmHg at 25°C
    Enthalpy of Vaporization: 110.9±3.0 kJ/mol
    Flash Point: 414.2±35.7 °C
    Index of Refraction: 1.744
    Molar Refractivity: 121.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 5.62
    ACD/LogD (pH 5.5): 4.65
    ACD/BCF (pH 5.5): 2003.90
    ACD/KOC (pH 5.5): 8036.36
    ACD/LogD (pH 7.4): 4.65
    ACD/BCF (pH 7.4): 2002.28
    ACD/KOC (pH 7.4): 8029.84
    Polar Surface Area: 111 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 58.7±7.0 dyne/cm
    Molar Volume: 300.1±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) =  4.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.94E-016  (Modified Grain method)
    Subcooled liquid VP: 7.06E-013 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):  0.376
       log Kow used: 4.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39798 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.002E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.49  (KowWin est)
  Log Kaw used:  -16.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6058
   Biowin2 (Non-Linear Model)     :   0.0935
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.1840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4307
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6882
 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):  9.41E-011 Pa (7.06E-013 mm Hg)
  Log Koa (Koawin est  ): 20.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.19E+004 
       Octanol/air (Koa) model:  8.71E+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 = 173.9945 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 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    :  2.934E+007
      Log Koc:  7.468 

 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 = 2.756 (BCF = 570.3)
       log Kow used: 4.49 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.583E+014  hours   (2.326E+013 days)
    Half-Life from Model Lake :  6.09E+015  hours   (2.538E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              55.50  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    54.98  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       2.6e-005        1.48         1000       
   Water     7.7             1.44e+003    1000       
   Soil      84.9            2.88e+003    1000       
   Sediment  7.43            1.3e+004     0          
     Persistence Time: 3.09e+003 hr

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