ChemSpider 2D Image | (6-Cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(2-phenyl-1-piperidinyl)methanone | C25H30N4O

(6-Cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(2-phenyl-1-piperidinyl)methanone

  • Molecular FormulaC25H30N4O
  • Average mass402.532 Da
  • Monoisotopic mass402.241974 Da
  • ChemSpider ID12546666

More details:

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

(6-Cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(2-phenyl-1-piperidinyl)methanon [German] [ACD/IUPAC Name]
(6-Cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(2-phenyl-1-piperidinyl)methanone [ACD/IUPAC Name]
(6-Cyclopropyl-1-isopropyl-3-méthyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(2-phényl-1-pipéridinyl)méthanone [French] [ACD/IUPAC Name]
(6-Cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)(2-phenylpiperidin-1-yl)methanone
Methanone, [6-cyclopropyl-3-methyl-1-(1-methylethyl)-1H-pyrazolo[3,4-b]pyridin-4-yl](2-phenyl-1-piperidinyl)- [ACD/Index Name]
(6-Cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-yl)-(2-phenyl-piperidin-1-yl)-methanone
(6-cyclopropyl-3-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridin-4-yl)-(2-phenylpiperidin-1-yl)methanone
[6-cyclopropyl-3-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-4-yl](2-phenylpiperidin-1-yl)methanone
6-cyclopropyl-1-isopropyl-3-methyl-4-[(2-phenyl-1-piperidinyl)carbonyl]-1H-pyrazolo[3,4-b]pyridine
6-cyclopropyl-3-methyl-1-(methylethyl)pyrazolo[5,4-b]pyridin-4-yl 2-phenylpiperidyl ketone
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 597.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.0±3.0 kJ/mol
    Flash Point: 315.1±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 119.3±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.97
    ACD/LogD (pH 5.5): 4.29
    ACD/BCF (pH 5.5): 1070.83
    ACD/KOC (pH 5.5): 5119.52
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1079.81
    ACD/KOC (pH 7.4): 5162.46
    Polar Surface Area: 51 Å2
    Polarizability: 47.3±0.5 10-24cm3
    Surface Tension: 48.0±7.0 dyne/cm
    Molar Volume: 317.9±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  548.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.57E-009 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):  0.09043
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6329 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.949E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -12.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0035
   Biowin2 (Non-Linear Model)     :   0.9497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1277  (months      )
   Biowin4 (Primary Survey Model) :   3.3402  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2190
   Biowin6 (MITI Non-Linear Model):   0.0050
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5513
 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):  2.09E-007 Pa (1.57E-009 mm Hg)
  Log Koa (Koawin est  ): 18.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  14.3 
       Octanol/air (Koa) model:  4.23E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.3361 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.75E+005
      Log Koc:  5.942 

 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 = 3.370 (BCF = 2344)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.241E+011  hours   (1.767E+010 days)
    Half-Life from Model Lake : 4.626E+012  hours   (1.928E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              84.99  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.26  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       8.54e-006       2.37         1000       
   Water     4.95            1.44e+003    1000       
   Soil      67.1            2.88e+003    1000       
   Sediment  27.9            1.3e+004     0          
     Persistence Time: 3.92e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement