ChemSpider 2D Image | 1-Ethyl-3,6-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine | C11H12F3N3

1-Ethyl-3,6-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine

  • Molecular FormulaC11H12F3N3
  • Average mass243.228 Da
  • Monoisotopic mass243.098328 Da
  • ChemSpider ID12538902

More details:

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

1-Ethyl-3,6-dimethyl-4-(trifluormethyl)-1H-pyrazolo[3,4-b]pyridin [German] [ACD/IUPAC Name]
1-Ethyl-3,6-dimethyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine [ACD/IUPAC Name]
1-Éthyl-3,6-diméthyl-4-(trifluorométhyl)-1H-pyrazolo[3,4-b]pyridine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-b]pyridine, 1-ethyl-3,6-dimethyl-4-(trifluoromethyl)- [ACD/Index Name]
1-ethyl-3,6-dimethyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
1-Ethyl-3,6-dimethyl-4-trifluoromethyl-1H-pyrazolo[3,4-b]pyridine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 300.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.9±3.0 kJ/mol
Flash Point: 135.6±26.5 °C
Index of Refraction: 1.539
Molar Refractivity: 57.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.20
ACD/KOC (pH 5.5): 744.61
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.21
ACD/KOC (pH 7.4): 744.72
Polar Surface Area: 31 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 31.3±7.0 dyne/cm
Molar Volume: 184.4±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000233  (Modified Grain method)
    Subcooled liquid VP: 0.00155 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):  38.86
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  356.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.919E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -5.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2207
   Biowin2 (Non-Linear Model)     :   0.0070
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9990  (months      )
   Biowin4 (Primary Survey Model) :   3.0854  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1816
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0565
 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):  0.207 Pa (0.00155 mm Hg)
  Log Koa (Koawin est  ): 8.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-005 
       Octanol/air (Koa) model:  8.49E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000524 
       Mackay model           :  0.00116 
       Octanol/air (Koa) model:  0.00675 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4662 E-12 cm3/molecule-sec
      Half-Life =     0.498 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000842 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6729
      Log Koc:  3.828 

 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 = 1.844 (BCF = 69.86)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6478  hours   (269.9 days)
    Half-Life from Model Lake : 7.079E+004  hours   (2950 days)

 Removal In Wastewater Treatment:
    Total removal:               9.23  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.213           12           1000       
   Water     13.4            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.696           1.3e+004     0          
     Persistence Time: 1.82e+003 hr

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