ChemSpider 2D Image | 3-(4-Methoxybenzyl)-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine | C20H16N6O

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

  • Molecular FormulaC20H16N6O
  • Average mass356.381 Da
  • Monoisotopic mass356.138550 Da
  • ChemSpider ID1064234

More details:

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

3-(4-Methoxybenzyl)-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
3-(4-Methoxybenzyl)-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
3-(4-Méthoxybenzyl)-7-phényl-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-[(4-methoxyphenyl)methyl]-7-phenyl- [ACD/Index Name]
3-(4-Methoxy-benzyl)-7-phenyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
487020-67-7 [RN]
4-methoxy-1-[(3-phenyl(6-hydropyrazolo[5,4-d]1,2,4-triazolo[4,5-e]pyrimidin-7-yl))methyl]benzene

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

A3302/0140291 [DBID]
ZINC01080427 [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: 1.733
    Molar Refractivity: 103.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 2.92
    ACD/BCF (pH 5.5): 98.13
    ACD/KOC (pH 5.5): 927.54
    ACD/LogD (pH 7.4): 2.92
    ACD/BCF (pH 7.4): 98.13
    ACD/KOC (pH 7.4): 927.56
    Polar Surface Area: 70 Å2
    Polarizability: 41.0±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 257.9±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-011  (Modified Grain method)
    Subcooled liquid VP: 3.53E-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):  0.7295
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.908 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.466E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -15.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8925
   Biowin2 (Non-Linear Model)     :   0.9291
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3006  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1178
   Biowin6 (MITI Non-Linear Model):   0.0054
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0188
 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):  4.71E-007 Pa (3.53E-009 mm Hg)
  Log Koa (Koawin est  ): 18.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37 
       Octanol/air (Koa) model:  2.24E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.9860 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.568 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.376E+005
      Log Koc:  5.139 

 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 = 1.807 (BCF = 64.1)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.265E+014  hours   (9.437E+012 days)
    Half-Life from Model Lake : 2.471E+015  hours   (1.03E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               8.62  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  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       1.4e-008        5.14         1000       
   Water     12.1            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  0.497           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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