ChemSpider 2D Image | 3-(4-Ethylphenyl)-N-(4-methylbenzyl)-6-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide | C30H28N4O

3-(4-Ethylphenyl)-N-(4-methylbenzyl)-6-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

  • Molecular FormulaC30H28N4O
  • Average mass460.569 Da
  • Monoisotopic mass460.226318 Da
  • ChemSpider ID20395659

More details:

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

2H-Pyrazolo[3,4-b]pyridine-4-carboxamide, 3-(4-ethylphenyl)-6-(4-methylphenyl)-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
3-(4-Ethylphenyl)-N-(4-methylbenzyl)-6-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridin-4-carboxamid [German] [ACD/IUPAC Name]
3-(4-Ethylphenyl)-N-(4-methylbenzyl)-6-(4-methylphenyl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide [ACD/IUPAC Name]
3-(4-Éthylphényl)-N-(4-méthylbenzyl)-6-(4-méthylphényl)-2H-pyrazolo[3,4-b]pyridine-4-carboxamide [French] [ACD/IUPAC Name]
3-(4-ethylphenyl)-N-(4-methylbenzyl)-4-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridine-6-carboxamide

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 141.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.77
ACD/LogD (pH 5.5): 6.19
ACD/BCF (pH 5.5): 29633.29
ACD/KOC (pH 5.5): 55265.61
ACD/LogD (pH 7.4): 6.18
ACD/BCF (pH 7.4): 29131.07
ACD/KOC (pH 7.4): 54328.99
Polar Surface Area: 71 Å2
Polarizability: 56.0±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 385.3±3.0 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) =  6.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  747.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-018  (Modified Grain method)
    Subcooled liquid VP: 8.93E-015 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):  0.002038
       log Kow used: 6.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0077367 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.902E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.79  (KowWin est)
  Log Kaw used:  -16.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.7091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9026  (months      )
   Biowin4 (Primary Survey Model) :   3.1831  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4527
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9246
 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):  1.19E-012 Pa (8.93E-015 mm Hg)
  Log Koa (Koawin est  ): 23.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+006 
       Octanol/air (Koa) model:  1.02E+011 
   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 =  52.8786 E-12 cm3/molecule-sec
      Half-Life =     0.202 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.427 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    :  2.398E+007
      Log Koc:  7.380 

 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 = 4.527 (BCF = 3.363e+004)
       log Kow used: 6.79 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.471E+015  hours   (1.446E+014 days)
    Half-Life from Model Lake : 3.787E+016  hours   (1.578E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              93.73  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.95  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       0.000221        4.86         1000       
   Water     1.38            1.44e+003    1000       
   Soil      43.6            2.88e+003    1000       
   Sediment  55              1.3e+004     0          
     Persistence Time: 6.02e+003 hr

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