ChemSpider 2D Image | 3-[6-(2-Fluoro-4-methoxyphenyl)-3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]propanenitrile | C24H24FN7O

3-[6-(2-Fluoro-4-methoxyphenyl)-3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]propanenitrile

  • Molecular FormulaC24H24FN7O
  • Average mass445.492 Da
  • Monoisotopic mass445.202637 Da
  • ChemSpider ID1591729

More details:

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

1H-Pyrazolo[3,4-b]pyridine-1-propanenitrile, 6-(2-fluoro-4-methoxyphenyl)-3-methyl-4-(6,7,8,9-tetrahydro-5H-1,2,4-triazolo[4,3-a]azepin-3-yl)- [ACD/Index Name]
3-[6-(2-Fluor-4-methoxyphenyl)-3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]propannitril [German] [ACD/IUPAC Name]
3-[6-(2-Fluoro-4-methoxyphenyl)-3-methyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]propanenitrile [ACD/IUPAC Name]
3-[6-(2-Fluoro-4-méthoxyphényl)-3-méthyl-4-(6,7,8,9-tétrahydro-5H-[1,2,4]triazolo[4,3-a]azépin-3-yl)-1H-pyrazolo[3,4-b]pyridin-1-yl]propanenitrile [French] [ACD/IUPAC Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 726.3±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.0±3.0 kJ/mol
Flash Point: 393.0±35.7 °C
Index of Refraction: 1.695
Molar Refractivity: 123.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 3.39
ACD/BCF (pH 5.5): 224.15
ACD/KOC (pH 5.5): 1675.38
ACD/LogD (pH 7.4): 3.39
ACD/BCF (pH 7.4): 224.16
ACD/KOC (pH 7.4): 1675.48
Polar Surface Area: 94 Å2
Polarizability: 48.9±0.5 10-24cm3
Surface Tension: 53.0±7.0 dyne/cm
Molar Volume: 320.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38E-014  (Modified Grain method)
    Subcooled liquid VP: 8.16E-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):  0.1746
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.633E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -15.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.483
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2737
   Biowin2 (Non-Linear Model)     :   0.0030
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0933  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1322
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3688
 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):  1.09E-009 Pa (8.16E-012 mm Hg)
  Log Koa (Koawin est  ): 19.483
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E+003 
       Octanol/air (Koa) model:  7.46E+006 
   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 =  91.5770 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.402 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    :  7.146E+006
      Log Koc:  6.854 

 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 = 2.631 (BCF = 427.7)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.185E+013  hours   (2.994E+012 days)
    Half-Life from Model Lake : 7.838E+014  hours   (3.266E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              46.89  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.44  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       5.95e-006       2.8          1000       
   Water     3.74            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  3.75            3.89e+004    0          
     Persistence Time: 8.4e+003 hr

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