ChemSpider 2D Image | 6-(3,4-Dimethylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine | C19H20F3N3

6-(3,4-Dimethylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine

  • Molecular FormulaC19H20F3N3
  • Average mass347.377 Da
  • Monoisotopic mass347.160919 Da
  • ChemSpider ID12432979

More details:

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

1H-Pyrazolo[3,4-b]pyridine, 6-(3,4-dimethylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)- [ACD/Index Name]
6-(3,4-Dimethylphenyl)-3-methyl-1-propyl-4-(trifluormethyl)-1H-pyrazolo[3,4-b]pyridin [German] [ACD/IUPAC Name]
6-(3,4-Dimethylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)-1H-pyrazolo[3,4-b]pyridine [ACD/IUPAC Name]
6-(3,4-Diméthylphényl)-3-méthyl-1-propyl-4-(trifluorométhyl)-1H-pyrazolo[3,4-b]pyridine [French] [ACD/IUPAC Name]
6-(3,4-dimethylphenyl)-3-methyl-1-propyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
6-(3,4-Dimethyl-phenyl)-3-methyl-1-propyl-4-trifluoromethyl-1H-pyrazolo[3,4-b]pyridine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 459.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.2±3.0 kJ/mol
Flash Point: 231.4±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 91.9±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.27
ACD/BCF (pH 5.5): 5978.80
ACD/KOC (pH 5.5): 17574.79
ACD/LogD (pH 7.4): 5.27
ACD/BCF (pH 7.4): 5978.90
ACD/KOC (pH 7.4): 17575.08
Polar Surface Area: 31 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 33.5±7.0 dyne/cm
Molar Volume: 283.7±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) =  6.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.52E-006 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):  0.03916
       log Kow used: 6.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.307E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.11  (KowWin est)
  Log Kaw used:  -6.187  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.297
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2258
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6940  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8666  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0127
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6885
 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):  0.000203 Pa (1.52E-006 mm Hg)
  Log Koa (Koawin est  ): 12.297
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.486 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.348 
       Mackay model           :  0.542 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2259 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.894 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.445 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.751E+005
      Log Koc:  5.889 

 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 = 4.002 (BCF = 1.005e+004)
       log Kow used: 6.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.863E+004  hours   (2860 days)
    Half-Life from Model Lake : 7.489E+005  hours   (3.12E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.57  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.80  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       0.0157          9.79         1000       
   Water     1.2             4.32e+003    1000       
   Soil      54.5            8.64e+003    1000       
   Sediment  44.3            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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