ChemSpider 2D Image | 1H-pyrazolo[3,4-b]pyridin-6-ol, 4,5-dihydro-3-methyl-1-(2-pyrimidinyl)-4-[3-(trifluoromethyl)phenyl]- | C18H14F3N5O

1H-pyrazolo[3,4-b]pyridin-6-ol, 4,5-dihydro-3-methyl-1-(2-pyrimidinyl)-4-[3-(trifluoromethyl)phenyl]-

  • Molecular FormulaC18H14F3N5O
  • Average mass373.332 Da
  • Monoisotopic mass373.115051 Da
  • ChemSpider ID21359590

More details:

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

1H-pyrazolo[3,4-b]pyridin-6-ol, 4,5-dihydro-3-methyl-1-(2-pyrimidinyl)-4-[3-(trifluoromethyl)phenyl]-
3-Methyl-1-(2-pyrimidinyl)-4-[3-(trifluormethyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-on [German] [ACD/IUPAC Name]
3-Methyl-1-(2-pyrimidinyl)-4-[3-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one [ACD/IUPAC Name]
3-Méthyl-1-(2-pyrimidinyl)-4-[3-(trifluorométhyl)phényl]-1,4,5,7-tétrahydro-6H-pyrazolo[3,4-b]pyridin-6-one [French] [ACD/IUPAC Name]
6H-Pyrazolo[3,4-b]pyridin-6-one, 1,4,5,7-tetrahydro-3-methyl-1-(2-pyrimidinyl)-4-[3-(trifluoromethyl)phenyl]- [ACD/Index Name]
(4S)-3-methyl-1-pyrimidin-2-yl-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
1040705-43-8 [RN]
3-methyl-1-(pyrimidin-2-yl)-4-(3-(trifluoromethyl)phenyl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6(7H)-one
3-methyl-1-(pyrimidin-2-yl)-4-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
3-Methyl-1-pyrimidin-2-yl-4-(3-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazolo[3,4-b]pyridin-6-ol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.5±0.1 g/cm3
    Boiling Point: 573.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.4±3.0 kJ/mol
    Flash Point: 300.4±32.9 °C
    Index of Refraction: 1.666
    Molar Refractivity: 92.3±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.61
    ACD/LogD (pH 5.5): 1.74
    ACD/BCF (pH 5.5): 12.23
    ACD/KOC (pH 5.5): 205.07
    ACD/LogD (pH 7.4): 1.60
    ACD/BCF (pH 7.4): 8.78
    ACD/KOC (pH 7.4): 147.22
    Polar Surface Area: 76 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 49.0±7.0 dyne/cm
    Molar Volume: 248.3±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  493.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.31E-012  (Modified Grain method)
    Subcooled liquid VP: 3E-010 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):  97.84
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  511.27 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.662E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.94  (KowWin est)
  Log Kaw used:  -14.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1587
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7115  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8976  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2375
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4051
 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):  4E-008 Pa (3E-010 mm Hg)
  Log Koa (Koawin est  ): 16.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  75 
       Octanol/air (Koa) model:  1.74E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1273 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.006E+004
      Log Koc:  4.003 

 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 = 0.796 (BCF = 6.258)
       log Kow used: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.758E+013  hours   (1.566E+012 days)
    Half-Life from Model Lake :   4.1E+014  hours   (1.708E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       5.87e-007       5.82         1000       
   Water     25              4.32e+003    1000       
   Soil      74.9            8.64e+003    1000       
   Sediment  0.0946          3.89e+004    0          
     Persistence Time: 2.85e+003 hr

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