ChemSpider 2D Image | 6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-4-carbohydrazide | C17H17N5O

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

  • Molecular FormulaC17H17N5O
  • Average mass307.350 Da
  • Monoisotopic mass307.143311 Da
  • ChemSpider ID5511696

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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-, hydrazide [ACD/Index Name]
6-Cyclopropyl-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridin-4-carbohydrazid [German] [ACD/IUPAC Name]
6-Cyclopropyl-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carbohydrazide [ACD/IUPAC Name]
6-Cyclopropyl-3-méthyl-1-phényl-1H-pyrazolo[3,4-b]pyridine-4-carbohydrazide [French] [ACD/IUPAC Name]
6-cyclopropyl-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-4-carbohydrazide
886495-92-7 [RN]
6-Cyclopropyl-3-methyl-1-phenyl-1H-pyrazolo[3,4-
6-Cyclopropyl-3-methyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid hydrazide
6-cyclopropyl-3-methyl-1-phenylpyrazolo[5,4-b]pyridine-4-carbohydrazide
AC1OGRW7
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04294063 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.758
    Molar Refractivity: 86.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.40
    ACD/LogD (pH 5.5): 1.43
    ACD/BCF (pH 5.5): 7.19
    ACD/KOC (pH 5.5): 142.80
    ACD/LogD (pH 7.4): 1.43
    ACD/BCF (pH 7.4): 7.20
    ACD/KOC (pH 7.4): 142.90
    Polar Surface Area: 86 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 62.0±7.0 dyne/cm
    Molar Volume: 210.3±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  537.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-011  (Modified Grain method)
    Subcooled liquid VP: 3.11E-009 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):  134.5
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8018e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.863E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -18.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8387
   Biowin2 (Non-Linear Model)     :   0.8317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3923  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2721  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4548
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2115
 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):  4.15E-007 Pa (3.11E-009 mm Hg)
  Log Koa (Koawin est  ): 21.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23 
       Octanol/air (Koa) model:  3.74E+008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.5902 E-12 cm3/molecule-sec
      Half-Life =     0.140 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.676 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.548E+004
      Log Koc:  4.406 

 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 = 1.029 (BCF = 10.68)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.79E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.679E+017  hours   (1.533E+016 days)
    Half-Life from Model Lake : 4.013E+018  hours   (1.672E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       1.08e-011       3.35         1000       
   Water     19.1            900          1000       
   Soil      80.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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