ChemSpider 2D Image | N-[2-(1-Cyclohexen-1-yl)ethyl]-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide | C27H34N4O

N-[2-(1-Cyclohexen-1-yl)ethyl]-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide

  • Molecular FormulaC27H34N4O
  • Average mass430.585 Da
  • Monoisotopic mass430.273254 Da
  • ChemSpider ID20302512

More details:

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

1H-Pyrazolo[3,4-b]pyridine-5-propanamide, N-[2-(1-cyclohexen-1-yl)ethyl]-3,4,6-trimethyl-1-(4-methylphenyl)- [ACD/Index Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamid [German] [ACD/IUPAC Name]
N-[2-(1-Cyclohexen-1-yl)ethyl]-3-[3,4,6-trimethyl-1-(4-methylphenyl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide [ACD/IUPAC Name]
N-[2-(1-Cyclohexén-1-yl)éthyl]-3-[3,4,6-triméthyl-1-(4-méthylphényl)-1H-pyrazolo[3,4-b]pyridin-5-yl]propanamide [French] [ACD/IUPAC Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 609.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.5±3.0 kJ/mol
Flash Point: 322.4±31.5 °C
Index of Refraction: 1.617
Molar Refractivity: 130.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.25
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 5609.45
ACD/KOC (pH 5.5): 13560.65
ACD/LogD (pH 7.4): 5.66
ACD/BCF (pH 7.4): 11729.89
ACD/KOC (pH 7.4): 28356.58
Polar Surface Area: 60 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 42.1±7.0 dyne/cm
Molar Volume: 371.5±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  629.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  273.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-014  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  0.002858
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.40375 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.579E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  -15.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0260
   Biowin2 (Non-Linear Model)     :   0.9221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8191  (months      )
   Biowin4 (Primary Survey Model) :   3.0893  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0659
   Biowin6 (MITI Non-Linear Model):   0.0056
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1980
 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):  1.65E-009 Pa (1.24E-011 mm Hg)
  Log Koa (Koawin est  ): 22.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+003 
       Octanol/air (Koa) model:  1.01E+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 = 312.5833 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.637 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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    :  8.517E+006
      Log Koc:  6.930 

 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 = 4.565 (BCF = 3.672e+004)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.942E+014  hours   (1.226E+013 days)
    Half-Life from Model Lake : 3.209E+015  hours   (1.337E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.98  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       1.28e-006       0.36         1000       
   Water     1.36            1.44e+003    1000       
   Soil      43.5            2.88e+003    1000       
   Sediment  55.2            1.3e+004     0          
     Persistence Time: 6.05e+003 hr

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