ChemSpider 2D Image | 6-(3-methoxyphenyl)-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carbohydrazide | C16H17N5O2

6-(3-methoxyphenyl)-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carbohydrazide

  • Molecular FormulaC16H17N5O2
  • Average mass311.339 Da
  • Monoisotopic mass311.138214 Da
  • ChemSpider ID12556745

More details:

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

1H-Pyrazolo[3,4-b]pyridine-4-carboxylic acid, 6-(3-methoxyphenyl)-1,3-dimethyl-, hydrazide [ACD/Index Name]
6-(3-Methoxyphenyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridin-4-carbohydrazid [German] [ACD/IUPAC Name]
6-(3-Methoxyphenyl)-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-4-carbohydrazide [ACD/IUPAC Name]
6-(3-Méthoxyphényl)-1,3-diméthyl-1H-pyrazolo[3,4-b]pyridine-4-carbohydrazide [French] [ACD/IUPAC Name]
6-(3-methoxyphenyl)-1,3-dimethylpyrazolo[3,4-b]pyridine-4-carbohydrazide
938022-24-3 [RN]
6-(3-methoxyphenyl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carbohydrazide
AGN-PC-02H04H
AKOS005167377
MCULE-2609582823
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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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.674
    Molar Refractivity: 85.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.20
    ACD/BCF (pH 5.5): 4.77
    ACD/KOC (pH 5.5): 106.46
    ACD/LogD (pH 7.4): 1.20
    ACD/BCF (pH 7.4): 4.77
    ACD/KOC (pH 7.4): 106.51
    Polar Surface Area: 95 Å2
    Polarizability: 33.8±0.5 10-24cm3
    Surface Tension: 51.9±7.0 dyne/cm
    Molar Volume: 227.5±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.31E-011  (Modified Grain method)
    Subcooled liquid VP: 2.25E-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):  520.4
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3509e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.031E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -17.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7859
   Biowin2 (Non-Linear Model)     :   0.8042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3782  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4071  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3085
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0060
 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):  3E-007 Pa (2.25E-009 mm Hg)
  Log Koa (Koawin est  ): 18.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10 
       Octanol/air (Koa) model:  2.35E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.4319 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.451 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4878
      Log Koc:  3.688 

 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 = 0.478 (BCF = 3.005)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.193E+016  hours   (4.971E+014 days)
    Half-Life from Model Lake : 1.301E+017  hours   (5.422E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       6e-010          2.9          1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

    Click to predict properties on the Chemicalize site


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