ChemSpider 2D Image | 3,6-Dicyclopropyl-N-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide | C24H28N8O

3,6-Dicyclopropyl-N-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

  • Molecular FormulaC24H28N8O
  • Average mass444.532 Da
  • Monoisotopic mass444.238617 Da
  • ChemSpider ID12543971

More details:

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

1H-Pyrazolo[3,4-b]pyridine-4-carboxamide, 3,6-dicyclopropyl-N-[1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl]-1-methyl- [ACD/Index Name]
3,6-Dicyclopropyl-N-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-carboxamid [German] [ACD/IUPAC Name]
3,6-Dicyclopropyl-N-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-1H-pyrazol-4-yl}-1-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [ACD/IUPAC Name]
3,6-Dicyclopropyl-N-{1-[(1-éthyl-3-méthyl-1H-pyrazol-4-yl)méthyl]-1H-pyrazol-4-yl}-1-méthyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [French] [ACD/IUPAC Name]
(3,6-dicyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl)-N-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]pyrazol-4-yl}carboxamide

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

Density: 1.5±0.1 g/cm3
Boiling Point: 634.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 93.8±3.0 kJ/mol
Flash Point: 337.7±31.5 °C
Index of Refraction: 1.782
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 2.39
ACD/BCF (pH 5.5): 38.52
ACD/KOC (pH 5.5): 474.71
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 38.57
ACD/KOC (pH 7.4): 475.40
Polar Surface Area: 95 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 62.0±7.0 dyne/cm
Molar Volume: 298.1±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  658.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-015  (Modified Grain method)
    Subcooled liquid VP: 2.07E-012 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):  0.4873
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.021 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.109E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -17.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.881
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9101
   Biowin2 (Non-Linear Model)     :   0.7538
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9380  (months      )
   Biowin4 (Primary Survey Model) :   3.2062  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3555
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2686
 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):  2.76E-010 Pa (2.07E-012 mm Hg)
  Log Koa (Koawin est  ): 21.881
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09E+004 
       Octanol/air (Koa) model:  1.87E+009 
   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 = 266.2470 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.925 Min
   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    :  1.805E+004
      Log Koc:  4.256 

 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 = 2.474 (BCF = 297.6)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.911E+016  hours   (1.213E+015 days)
    Half-Life from Model Lake : 3.176E+017  hours   (1.323E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       1.75e-007       0.964        1000       
   Water     8.33            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  3.34            1.3e+004     0          
     Persistence Time: 2.96e+003 hr

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