ChemSpider 2D Image | 1-Butyl-6-cyclopropyl-3-methyl-N-[7-(1-piperidinyl)-2,1,3-benzoxadiazol-4-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide | C26H31N7O2

1-Butyl-6-cyclopropyl-3-methyl-N-[7-(1-piperidinyl)-2,1,3-benzoxadiazol-4-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

  • Molecular FormulaC26H31N7O2
  • Average mass473.570 Da
  • Monoisotopic mass473.253937 Da
  • ChemSpider ID12547107

More details:

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

1-Butyl-6-cyclopropyl-3-methyl-N-[7-(1-piperidinyl)-2,1,3-benzoxadiazol-4-yl]-1H-pyrazolo[3,4-b]pyridin-4-carboxamid [German] [ACD/IUPAC Name]
1-Butyl-6-cyclopropyl-3-methyl-N-[7-(1-piperidinyl)-2,1,3-benzoxadiazol-4-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [ACD/IUPAC Name]
1-Butyl-6-cyclopropyl-3-méthyl-N-[7-(1-pipéridinyl)-2,1,3-benzoxadiazol-4-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridine-4-carboxamide, 1-butyl-6-cyclopropyl-3-methyl-N-[7-(1-piperidinyl)-2,1,3-benzoxadiazol-4-yl]- [ACD/Index Name]
(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)-N-(7-piperidylbenzo[2,3-c]1,2,5-oxadiazol-4-yl)carboxamide
1-Butyl-6-cyclopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid (7-piperidin-1-yl-benzo[1,2,5]oxadiazol-4-yl)-amide
1-butyl-6-cyclopropyl-3-methyl-N-(4-piperidin-1-yl-2,1,3-benzoxadiazol-7-yl)pyrazolo[3,4-b]pyridine-4-carboxamide
1-butyl-6-cyclopropyl-3-methyl-N-[7-(piperidin-1-yl)-2,1,3-benzoxadiazol-4-yl]-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
881489-12-9 [RN]

    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: 1.743
    Molar Refractivity: 132.1±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.54
    ACD/LogD (pH 5.5): 4.08
    ACD/BCF (pH 5.5): 745.22
    ACD/KOC (pH 5.5): 3958.50
    ACD/LogD (pH 7.4): 4.08
    ACD/BCF (pH 7.4): 745.10
    ACD/KOC (pH 7.4): 3957.87
    Polar Surface Area: 102 Å2
    Polarizability: 52.4±0.5 10-24cm3
    Surface Tension: 59.2±7.0 dyne/cm
    Molar Volume: 326.7±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) =  7.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  687.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.06E-016  (Modified Grain method)
    Subcooled liquid VP: 3.61E-013 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):  1.557e-005
       log Kow used: 7.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0751 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.84E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.225E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.87  (KowWin est)
  Log Kaw used:  -16.935  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7447
   Biowin2 (Non-Linear Model)     :   0.4379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9922  (months      )
   Biowin4 (Primary Survey Model) :   3.2139  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3119
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7055
 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):  4.81E-011 Pa (3.61E-013 mm Hg)
  Log Koa (Koawin est  ): 24.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.23E+004 
       Octanol/air (Koa) model:  1.57E+012 
   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 = 229.7364 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.559 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    :  2.27E+006
      Log Koc:  6.356 

 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 = 3.618 (BCF = 4145)
       log Kow used: 7.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.84E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.486E+015  hours   (1.869E+014 days)
    Half-Life from Model Lake : 4.894E+016  hours   (2.039E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       3.47e-006       1.12         1000       
   Water     1.17            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.23e+003 hr

    Click to predict properties on the Chemicalize site


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