ChemSpider 2D Image | 3,6-Dimethyl-1-(4-methylphenyl)-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide | C25H23F3N4O2

3,6-Dimethyl-1-(4-methylphenyl)-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

  • Molecular FormulaC25H23F3N4O2
  • Average mass468.471 Da
  • Monoisotopic mass468.177307 Da
  • ChemSpider ID20268016

More details:

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

1H-Pyrazolo[3,4-b]pyridine-4-carboxamide, 3,6-dimethyl-1-(4-methylphenyl)-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]- [ACD/Index Name]
3,6-Dimethyl-1-(4-methylphenyl)-N-{2-[3-(trifluormethyl)phenoxy]ethyl}-1H-pyrazolo[3,4-b]pyridin-4-carboxamid [German] [ACD/IUPAC Name]
3,6-Dimethyl-1-(4-methylphenyl)-N-{2-[3-(trifluoromethyl)phenoxy]ethyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [ACD/IUPAC Name]
3,6-Diméthyl-1-(4-méthylphényl)-N-{2-[3-(trifluorométhyl)phénoxy]éthyl}-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 573.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.4±30.1 °C
Index of Refraction: 1.595
Molar Refractivity: 122.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.87
ACD/LogD (pH 5.5): 5.24
ACD/BCF (pH 5.5): 5635.75
ACD/KOC (pH 5.5): 16846.13
ACD/LogD (pH 7.4): 5.24
ACD/BCF (pH 7.4): 5636.68
ACD/KOC (pH 7.4): 16848.92
Polar Surface Area: 69 Å2
Polarizability: 48.6±0.5 10-24cm3
Surface Tension: 40.8±7.0 dyne/cm
Molar Volume: 360.7±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) =  5.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  615.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.43E-014  (Modified Grain method)
    Subcooled liquid VP: 2.88E-011 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):  0.02196
       log Kow used: 5.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.098093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.805E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.52  (KowWin est)
  Log Kaw used:  -17.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.891
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5102
   Biowin2 (Non-Linear Model)     :   0.0665
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3140  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9744  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4760
 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):  3.84E-009 Pa (2.88E-011 mm Hg)
  Log Koa (Koawin est  ): 22.891
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  781 
       Octanol/air (Koa) model:  1.91E+010 
   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 =  99.6391 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.288 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    :  1.852E+006
      Log Koc:  6.268 

 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 = 3.551 (BCF = 3555)
       log Kow used: 5.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.219E+016  hours   (5.077E+014 days)
    Half-Life from Model Lake : 1.329E+017  hours   (5.539E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              88.53  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    87.78  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       7.24e-009       2.58         1000       
   Water     1.93            4.32e+003    1000       
   Soil      70.4            8.64e+003    1000       
   Sediment  27.7            3.89e+004    0          
     Persistence Time: 1.12e+004 hr

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