ChemSpider 2D Image | 6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid | C17H15N3O2

6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid

  • Molecular FormulaC17H15N3O2
  • Average mass293.320 Da
  • Monoisotopic mass293.116425 Da
  • ChemSpider ID5512144

More details:

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

1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 6-cyclopropyl-3-methyl-1-phenyl- [ACD/Index Name]
6-Cyclopropyl-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-4-carbonsäure [German] [ACD/IUPAC Name]
6-Cyclopropyl-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid [ACD/IUPAC Name]
6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-4-carboxylic acid
881443-44-3 [RN]
Acide 6-cyclopropyl-3-méthyl-1-phényl-1H-pyrazolo[3,4-b]pyridine-4-carboxylique [French] [ACD/IUPAC Name]
6-Cyclopropyl-3-methyl-1-phenyl-1 H -pyrazolo[3,4-
6-Cyclopropyl-3-methyl-1-phenyl-1 H -pyrazolo[3,4- b ]pyridine-4-carboxylic acid
6-Cyclopropyl-3-methyl-1-phenyl-pyrazolo[3,4-b]pyridine-4-carboxylic acid
6-cyclopropyl-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 442.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 73.7±3.0 kJ/mol
    Flash Point: 221.2±28.7 °C
    Index of Refraction: 1.730
    Molar Refractivity: 82.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.05
    ACD/LogD (pH 5.5): 1.33
    ACD/BCF (pH 5.5): 1.51
    ACD/KOC (pH 5.5): 9.07
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.15
    Polar Surface Area: 68 Å2
    Polarizability: 32.6±0.5 10-24cm3
    Surface Tension: 58.1±7.0 dyne/cm
    Molar Volume: 206.1±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-009  (Modified Grain method)
    Subcooled liquid VP: 8.28E-008 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):  8.514
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.411 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.27E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.851E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -14.874  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.614
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0222
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5111  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3369
   Biowin6 (MITI Non-Linear Model):   0.1501
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0541
 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):  1.1E-005 Pa (8.28E-008 mm Hg)
  Log Koa (Koawin est  ): 18.614
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  1.01E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.7431 E-12 cm3/molecule-sec
      Half-Life =     0.276 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.313 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3706
      Log Koc:  3.569 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.27E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.067E+013  hours   (1.278E+012 days)
    Half-Life from Model Lake : 3.345E+014  hours   (1.394E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       3.68e-009       6.63         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

    Click to predict properties on the Chemicalize site


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