ChemSpider 2D Image | 3-[(4-Methylbenzyl)sulfanyl]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-4-amine | C16H18N6S

3-[(4-Methylbenzyl)sulfanyl]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-4-amine

  • Molecular FormulaC16H18N6S
  • Average mass326.419 Da
  • Monoisotopic mass326.131378 Da
  • ChemSpider ID4088489

More details:

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

3-[(4-Methylbenzyl)sulfanyl]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-4-amin [German] [ACD/IUPAC Name]
3-[(4-Methylbenzyl)sulfanyl]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-4-amine [ACD/IUPAC Name]
3-[(4-Méthylbenzyl)sulfanyl]-5-(1,4,5,6-tétrahydrocyclopenta[c]pyrazol-3-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-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)- [ACD/Index Name]
3-(4-Methyl-benzylsulfanyl)-5-(1,4,5,6-tetrahydro-cyclopentapyrazol-3-yl)-[1,2,4]triazol-4-ylamine
3-[(4-methylbenzyl)sulfanyl]-5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-4H-1,2,4-triazol-4-amine
3-[(4-methylphenyl)methylsulfanyl]-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-triazol-4-amine
5-[(4-methylphenyl)methylthio]-3-(4,5,6-trihydrocyclopenta[2,1-d]pyrazol-3-yl)-1,2,4-triazole-4-ylamine
900877-07-8 [RN]

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

ZINC05207332 [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: 654.4±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.4±3.0 kJ/mol
    Flash Point: 349.5±34.3 °C
    Index of Refraction: 1.793
    Molar Refractivity: 91.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.61
    ACD/LogD (pH 5.5): 3.08
    ACD/BCF (pH 5.5): 129.52
    ACD/KOC (pH 5.5): 1131.41
    ACD/LogD (pH 7.4): 3.08
    ACD/BCF (pH 7.4): 129.51
    ACD/KOC (pH 7.4): 1131.35
    Polar Surface Area: 111 Å2
    Polarizability: 36.4±0.5 10-24cm3
    Surface Tension: 65.6±7.0 dyne/cm
    Molar Volume: 216.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.21E-012  (Modified Grain method)
    Subcooled liquid VP: 1.68E-009 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):  22.54
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  187.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.02E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.755E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.083  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.103
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7562
   Biowin2 (Non-Linear Model)     :   0.5262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2533  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1712  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3320
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2883
 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):  2.24E-007 Pa (1.68E-009 mm Hg)
  Log Koa (Koawin est  ): 17.103
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.4 
       Octanol/air (Koa) model:  3.11E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.0976 E-12 cm3/molecule-sec
      Half-Life =     0.205 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.212E+005
      Log Koc:  5.624 

 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 = 1.627 (BCF = 42.34)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  2.02E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.237E+012  hours   (2.182E+011 days)
    Half-Life from Model Lake : 5.713E+013  hours   (2.38E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       1.27e-006       4.93         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

    Click to predict properties on the Chemicalize site


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