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

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

  • Molecular FormulaC17H18N6
  • Average mass306.365 Da
  • Monoisotopic mass306.159302 Da
  • ChemSpider ID4090396

More details:






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

7H-Pyrazolo[4,3-e]-1,2,4-triazolo[4,3-c]pyrimidine, 3-[4-(1,1-dimethylethyl)phenyl]-7-methyl- [ACD/Index Name]
7-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidin [German] [ACD/IUPAC Name]
7-Methyl-3-[4-(2-methyl-2-propanyl)phenyl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [ACD/IUPAC Name]
7-Méthyl-3-[4-(2-méthyl-2-propanyl)phényl]-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine [French] [ACD/IUPAC Name]
3-(4-(tert-butyl)phenyl)-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
3-(4-tert-butylphenyl)-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
3-(4-tert-Butyl-phenyl)-7-methyl-7H-pyrazolo[4,3-e][1,2,4]triazolo[4,3-c]pyrimidine
900888-79-1 [RN]
c17h18n6

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

ZINC05305558 [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: 3.40
ACD/LogD (pH 5.5): 3.27
ACD/BCF (pH 5.5): 180.65
ACD/KOC (pH 5.5): 1435.64
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 180.66
ACD/KOC (pH 7.4): 1435.70
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):  469.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-009  (Modified Grain method)
    Subcooled liquid VP: 1.65E-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 :   1.08E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.704E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.38  (KowWin est)
  Log Kaw used:  -10.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4178
   Biowin2 (Non-Linear Model)     :   0.0446
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3100  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2523  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0807
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3890
 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):  2.2E-005 Pa (1.65E-007 mm Hg)
  Log Koa (Koawin est  ): 13.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.136 
       Octanol/air (Koa) model:  13.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.831 
       Mackay model           :  0.916 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.7308 E-12 cm3/molecule-sec
      Half-Life =     0.603 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.874 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.273E+004
      Log Koc:  4.515 

 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:  1.08E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.489E+008  hours   (3.954E+007 days)
    Half-Life from Model Lake : 1.035E+010  hours   (4.313E+008 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       6.5e-005        14.5         1000       
   Water     11.8            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.645           8.1e+003     0          
     Persistence Time: 1.83e+003 hr




                    

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