ChemSpider 2D Image | 2-[6-Cyclopropyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide | C18H19F3N6O

2-[6-Cyclopropyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide

  • Molecular FormulaC18H19F3N6O
  • Average mass392.378 Da
  • Monoisotopic mass392.157257 Da
  • ChemSpider ID12440883

More details:






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

1H-Pyrazolo[3,4-b]pyridine-1-acetamide, 6-cyclopropyl-3-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-(trifluoromethyl)- [ACD/Index Name]
2-[6-Cyclopropyl-3-methyl-4-(trifluormethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamid [German] [ACD/IUPAC Name]
2-[6-Cyclopropyl-3-methyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[(1-methyl-1H-pyrazol-4-yl)methyl]acetamide [ACD/IUPAC Name]
2-[6-Cyclopropyl-3-méthyl-4-(trifluorométhyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]-N-[(1-méthyl-1H-pyrazol-4-yl)méthyl]acétamide [French] [ACD/IUPAC Name]
2-(6-Cyclopropyl-3-methyl-4-trifluoromethyl-pyrazolo[3,4-b]pyridin-1-yl)-N-(1-methyl-1H-pyrazol-4-ylmethyl)-acetamide
2-[6-cyclopropyl-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridinyl]-N-[(1-methylpyrazol-4-yl)methyl]acetamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 607.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 321.4±31.5 °C
Index of Refraction: 1.666
Molar Refractivity: 96.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.16
ACD/KOC (pH 5.5): 298.81
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.17
ACD/KOC (pH 7.4): 298.87
Polar Surface Area: 78 Å2
Polarizability: 38.1±0.5 10-24cm3
Surface Tension: 49.1±7.0 dyne/cm
Molar Volume: 258.2±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-011  (Modified Grain method)
    Subcooled liquid VP: 3.81E-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):  8.971
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1224.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.439E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -14.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3598
   Biowin2 (Non-Linear Model)     :   0.0123
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6152  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0756  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1865
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7722
 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):  5.08E-007 Pa (3.81E-009 mm Hg)
  Log Koa (Koawin est  ): 17.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.91 
       Octanol/air (Koa) model:  1.93E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.3498 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.132 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    :  6.123E+004
      Log Koc:  4.787 

 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 = 1.626 (BCF = 42.31)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.558E+013  hours   (1.482E+012 days)
    Half-Life from Model Lake : 3.881E+014  hours   (1.617E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       2.39e-008       2.26         1000       
   Water     6.72            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  0.199           3.89e+004    0          
     Persistence Time: 6.55e+003 hr




                    

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