ChemSpider 2D Image | 3,7-Diphenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine | C18H12N6

3,7-Diphenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine

  • Molecular FormulaC18H12N6
  • Average mass312.328 Da
  • Monoisotopic mass312.112335 Da
  • ChemSpider ID659012

More details:

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

3,7-Diphenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
3,7-Diphenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
3,7-Diphényl-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, 3,7-diphenyl- [ACD/Index Name]
500194-68-3 [RN]

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

ZINC00206059 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.786
    Molar Refractivity: 92.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 3.05
    ACD/BCF (pH 5.5): 123.21
    ACD/KOC (pH 5.5): 1091.67
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 123.21
    ACD/KOC (pH 7.4): 1091.69
    Polar Surface Area: 61 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 63.9±7.0 dyne/cm
    Molar Volume: 220.2±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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-010  (Modified Grain method)
    Subcooled liquid VP: 1.22E-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):  4.12
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  320.09 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.11E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.037E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -14.537  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8550
   Biowin2 (Non-Linear Model)     :   0.8977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5530  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4069  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1184
   Biowin6 (MITI Non-Linear Model):   0.0064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1273
 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):  1.63E-006 Pa (1.22E-008 mm Hg)
  Log Koa (Koawin est  ): 17.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84 
       Octanol/air (Koa) model:  4.05E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.8040 E-12 cm3/molecule-sec
      Half-Life =     0.540 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.481 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.07E+005
      Log Koc:  5.029 

 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 = 1.366 (BCF = 23.25)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  7.11E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.455E+013  hours   (6.064E+011 days)
    Half-Life from Model Lake : 1.588E+014  hours   (6.615E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       5.98e-008       13           1000       
   Water     14.5            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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