ChemSpider 2D Image | 3-Cyclohexyl-7-(4-methylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine | C19H20N6

3-Cyclohexyl-7-(4-methylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine

  • Molecular FormulaC19H20N6
  • Average mass332.402 Da
  • Monoisotopic mass332.174957 Da
  • ChemSpider ID4054851

More details:

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

3-Cyclohexyl-7-(4-methylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
3-Cyclohexyl-7-(4-methylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
3-Cyclohexyl-7-(4-méthylphényl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-e]-1,2,4-triazolo[4,3-c]pyrimidine, 3-cyclohexyl-7-(4-methylphenyl)- [ACD/Index Name]
3-cyclohexyl-7-(p-tolyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
3-Cyclohexyl-7-p-tolyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
900262-78-4 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.765
    Molar Refractivity: 97.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.11
    ACD/LogD (pH 5.5): 3.55
    ACD/BCF (pH 5.5): 293.45
    ACD/KOC (pH 5.5): 2031.69
    ACD/LogD (pH 7.4): 3.55
    ACD/BCF (pH 7.4): 293.45
    ACD/KOC (pH 7.4): 2031.74
    Polar Surface Area: 61 Å2
    Polarizability: 38.6±0.5 10-24cm3
    Surface Tension: 59.5±7.0 dyne/cm
    Molar Volume: 235.4±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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-010  (Modified Grain method)
    Subcooled liquid VP: 2.45E-008 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):  0.1347
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  110.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.05E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.825E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -13.077  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6986
   Biowin2 (Non-Linear Model)     :   0.3642
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3149  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2311  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0971
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7897
 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):  3.27E-006 Pa (2.45E-008 mm Hg)
  Log Koa (Koawin est  ): 17.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.918 
       Octanol/air (Koa) model:  5.58E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.0822 E-12 cm3/molecule-sec
      Half-Life =     0.333 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.001 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.732E+005
      Log Koc:  5.239 

 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 = 2.599 (BCF = 396.8)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  2.05E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.207E+011  hours   (2.17E+010 days)
    Half-Life from Model Lake :  5.68E+012  hours   (2.367E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       7.52e-007       8            1000       
   Water     10.5            900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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