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ChemSpider 2D Image | 7-(4-Methylphenyl)-2-(2-methyl-2-propanyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine | C17H18N6

7-(4-Methylphenyl)-2-(2-methyl-2-propanyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID4091234

More details:






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

7-(4-Methylphenyl)-2-(2-methyl-2-propanyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidin [German] [ACD/IUPAC Name]
7-(4-Methylphenyl)-2-(2-methyl-2-propanyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine [ACD/IUPAC Name]
7-(4-Méthylphényl)-2-(2-méthyl-2-propanyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine [French] [ACD/IUPAC Name]
7H-Pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine, 2-(1,1-dimethylethyl)-7-(4-methylphenyl)- [ACD/Index Name]
2-(tert-butyl)-7-(p-tolyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
2-tert-butyl-7-(4-methylphenyl)-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
2-tert-Butyl-7-p-tolyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[1,5-c]pyrimidine
900887-41-4 [RN]
AC1NK7EY
AGN-PC-0LJ88L
More...

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

ZINC05307855 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.700
Molar Refractivity: 90.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.54
ACD/BCF (pH 5.5): 290.48
ACD/KOC (pH 5.5): 2016.96
ACD/LogD (pH 7.4): 3.54
ACD/BCF (pH 7.4): 290.49
ACD/KOC (pH 7.4): 2017.05
Polar Surface Area: 61 Å2
Polarizability: 35.9±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 234.5±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) =  3.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  194.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-009  (Modified Grain method)
    Subcooled liquid VP: 2.47E-007 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):  1.144
       log Kow used: 3.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  446.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.427E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -12.967  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4724
   Biowin2 (Non-Linear Model)     :   0.0767
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2352  (months      )
   Biowin4 (Primary Survey Model) :   3.1837  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0397
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6812
 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):  3.29E-005 Pa (2.47E-007 mm Hg)
  Log Koa (Koawin est  ): 16.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0911 
       Octanol/air (Koa) model:  5.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.767 
       Mackay model           :  0.879 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3137 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.022 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.823 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.206E+004
      Log Koc:  4.506 

 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 = 1.900 (BCF = 79.42)
       log Kow used: 3.38 (estimated)

 Volatilization from Water:
    Henry LC:  2.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.882E+011  hours   (1.617E+010 days)
    Half-Life from Model Lake : 4.235E+012  hours   (1.764E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              10.58  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    10.41  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       7.25e-008       12           1000       
   Water     9.44            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.601           1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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