ChemSpider 2D Image | N-(4-Methylbenzyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide | C27H30N4O

N-(4-Methylbenzyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide

  • Molecular FormulaC27H30N4O
  • Average mass426.553 Da
  • Monoisotopic mass426.241974 Da
  • ChemSpider ID7830195

More details:

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

1H-Pyrazolo[3,4-b]pyridine-5-propanamide, 3,4,6-trimethyl-1-(4-methylphenyl)-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
N-(4-Methylbenzyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamid [German] [ACD/IUPAC Name]
N-(4-Methylbenzyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide [ACD/IUPAC Name]
N-(4-Méthylbenzyl)-3-[3,4,6-triméthyl-1-(4-méthylphényl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide [French] [ACD/IUPAC Name]

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

MLS000522779 [DBID]
SMR000128045 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 620.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 328.8±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 129.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.58
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 3439.59
ACD/KOC (pH 5.5): 9577.33
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7135.61
ACD/KOC (pH 7.4): 19868.64
Polar Surface Area: 60 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 370.7±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-014  (Modified Grain method)
    Subcooled liquid VP: 8.93E-012 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):  0.01818
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.27987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.754E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -17.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.273
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0826
   Biowin2 (Non-Linear Model)     :   0.9571
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7532  (months      )
   Biowin4 (Primary Survey Model) :   3.0266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2192
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4572
 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-009 Pa (8.93E-012 mm Hg)
  Log Koa (Koawin est  ): 23.273
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52E+003 
       Octanol/air (Koa) model:  4.6E+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 = 224.8676 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 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    :  7.479E+006
      Log Koc:  6.874 

 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 = 3.863 (BCF = 7297)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.11E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.089E+016  hours   (4.539E+014 days)
    Half-Life from Model Lake : 1.188E+017  hours   (4.952E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       5.75e-008       1.14         1000       
   Water     2.57            1.44e+003    1000       
   Soil      51.5            2.88e+003    1000       
   Sediment  45.9            1.3e+004     0          
     Persistence Time: 5.11e+003 hr

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