ChemSpider 2D Image | 1,3-Dimethyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine | C19H20F3N3

1,3-Dimethyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine

  • Molecular FormulaC19H20F3N3
  • Average mass347.377 Da
  • Monoisotopic mass347.160919 Da
  • ChemSpider ID12544423

More details:

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

1,3-Dimethyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-(trifluormethyl)-1H-pyrazolo[3,4-b]pyridin [German] [ACD/IUPAC Name]
1,3-Dimethyl-6-[4-(2-methyl-2-propanyl)phenyl]-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine [ACD/IUPAC Name]
1,3-Diméthyl-6-[4-(2-méthyl-2-propanyl)phényl]-4-(trifluorométhyl)-1H-pyrazolo[3,4-b]pyridine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridine, 6-[4-(1,1-dimethylethyl)phenyl]-1,3-dimethyl-4-(trifluoromethyl)- [ACD/Index Name]
6-(4-tert-butylphenyl)-1,3-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine
6-(4-tert-butylphenyl)-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[3,4-b]pyridine
6-(4-tert-Butyl-phenyl)-1,3-dimethyl-4-trifluoromethyl-1H-pyrazolo[3,4-b]pyridine
6-[4-(tert-butyl)phenyl]-1,3-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
834897-37-9 [RN]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 441.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 220.9±28.7 °C
    Index of Refraction: 1.553
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.50
    ACD/LogD (pH 5.5): 5.33
    ACD/BCF (pH 5.5): 6628.03
    ACD/KOC (pH 5.5): 18920.65
    ACD/LogD (pH 7.4): 5.33
    ACD/BCF (pH 7.4): 6628.13
    ACD/KOC (pH 7.4): 18920.96
    Polar Surface Area: 31 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 32.9±7.0 dyne/cm
    Molar Volume: 288.2±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) =  5.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-008  (Modified Grain method)
    Subcooled liquid VP: 2.92E-006 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):  0.05441
       log Kow used: 5.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39831 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.897E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.94  (KowWin est)
  Log Kaw used:  -6.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.047
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0675
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6316  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8502  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1174
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6654
 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):  0.000389 Pa (2.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.047
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00771 
       Octanol/air (Koa) model:  0.274 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.218 
       Mackay model           :  0.381 
       Octanol/air (Koa) model:  0.956 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.3503 E-12 cm3/molecule-sec
      Half-Life =     0.616 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.398 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.3 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.796E+005
      Log Koc:  5.763 

 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 = 3.873 (BCF = 7469)
       log Kow used: 5.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.714E+004  hours   (2381 days)
    Half-Life from Model Lake : 6.234E+005  hours   (2.598E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.88  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.11  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       0.0183          14.8         1000       
   Water     1.39            4.32e+003    1000       
   Soil      58              8.64e+003    1000       
   Sediment  40.6            3.89e+004    0          
     Persistence Time: 1.13e+004 hr

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