ChemSpider 2D Image | (6-Cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)[7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanone | C18H17F3N6O

(6-Cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)[7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanone

  • Molecular FormulaC18H17F3N6O
  • Average mass390.362 Da
  • Monoisotopic mass390.141602 Da
  • ChemSpider ID12557672

More details:

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

(6-Cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)[7-(trifluormethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanon [German] [ACD/IUPAC Name]
(6-Cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)[7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]methanone [ACD/IUPAC Name]
(6-Cyclopropyl-1-méthyl-1H-pyrazolo[3,4-b]pyridin-4-yl)[7-(trifluorométhyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]méthanone [French] [ACD/IUPAC Name]
Methanone, (6-cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)[6,7-dihydro-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-4(5H)-yl]- [ACD/Index Name]
(6-Cyclopropyl-1-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)-(7-trifluoromethyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrimidin-4-yl)-methanone
6-cyclopropyl-1-methyl-4-{[7-(trifluoromethyl)-6,7-dihydropyrazolo[1,5-a]pyrimidin-4(5H)-yl]carbonyl}-1H-pyrazolo[3,4-b]pyridine
6-cyclopropyl-1-methylpyrazolo[5,4-b]pyridin-4-yl 7-(trifluoromethyl)(5H,6H,7H-pyrazolo[5,1-b]1,3-diazaperhydroin-4-yl) ketone

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

Density: 1.6±0.1 g/cm3
Boiling Point: 567.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.2±3.0 kJ/mol
Flash Point: 297.0±30.1 °C
Index of Refraction: 1.731
Molar Refractivity: 94.6±0.5 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.12
ACD/LogD (pH 5.5): 1.73
ACD/BCF (pH 5.5): 12.06
ACD/KOC (pH 5.5): 206.74
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 12.06
ACD/KOC (pH 7.4): 206.90
Polar Surface Area: 69 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 236.6±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-010  (Modified Grain method)
    Subcooled liquid VP: 3.64E-008 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):  6.783
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  120.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.961E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -12.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3061
   Biowin2 (Non-Linear Model)     :   0.0071
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6945  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1470  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1556
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7151
 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):  4.85E-006 Pa (3.64E-008 mm Hg)
  Log Koa (Koawin est  ): 16.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.618 
       Octanol/air (Koa) model:  2.53E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.957 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 244.2492 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.525 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4859
      Log Koc:  3.687 

 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 = 1.747 (BCF = 55.87)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  3.59E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.222E+011  hours   (1.343E+010 days)
    Half-Life from Model Lake : 3.515E+012  hours   (1.465E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       2.45e-007       1.05         1000       
   Water     5.86            4.32e+003    1000       
   Soil      93.9            8.64e+003    1000       
   Sediment  0.264           3.89e+004    0          
     Persistence Time: 6.97e+003 hr

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