ChemSpider 2D Image | N-(4-methoxyphenyl)-1-methyl-4-(piperidin-1-yl)pyrazolo[3,4-d]pyrimidin-6-amine | C18H22N6O

N-(4-methoxyphenyl)-1-methyl-4-(piperidin-1-yl)pyrazolo[3,4-d]pyrimidin-6-amine

  • Molecular FormulaC18H22N6O
  • Average mass338.407 Da
  • Monoisotopic mass338.185516 Da
  • ChemSpider ID5501218

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-6-amine, N-(4-methoxyphenyl)-1-methyl-4-(1-piperidinyl)- [ACD/Index Name]
N-(4-Methoxyphenyl)-1-methyl-4-(1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amin [German] [ACD/IUPAC Name]
N-(4-Methoxyphenyl)-1-methyl-4-(1-piperidinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine [ACD/IUPAC Name]
N-(4-Méthoxyphényl)-1-méthyl-4-(1-pipéridinyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine [French] [ACD/IUPAC Name]
N-(4-methoxyphenyl)-1-methyl-4-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
N-(4-methoxyphenyl)-1-methyl-4-(piperidin-1-yl)pyrazolo[3,4-d]pyrimidin-6-amine
(4-Methoxy-phenyl)-(1-methyl-4-piperidin-1-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)-amine
897619-43-1 [RN]
N-(4-methoxyphenyl)-1-methyl-4-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-6-amine

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

ZINC04272780 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 560.7±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.3±3.0 kJ/mol
    Flash Point: 292.9±32.9 °C
    Index of Refraction: 1.686
    Molar Refractivity: 96.5±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.91
    ACD/LogD (pH 5.5): 2.35
    ACD/BCF (pH 5.5): 26.70
    ACD/KOC (pH 5.5): 256.61
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 89.72
    ACD/KOC (pH 7.4): 862.42
    Polar Surface Area: 68 Å2
    Polarizability: 38.2±0.5 10-24cm3
    Surface Tension: 52.3±7.0 dyne/cm
    Molar Volume: 253.4±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.69E-010  (Modified Grain method)
    Subcooled liquid VP: 6.33E-008 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):  1.018
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.42 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.364E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -9.941  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.451
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2793
   Biowin2 (Non-Linear Model)     :   0.0246
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0034  (months      )
   Biowin4 (Primary Survey Model) :   3.0402  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2014
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5749
 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):  8.44E-006 Pa (6.33E-008 mm Hg)
  Log Koa (Koawin est  ): 14.451
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  69.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 353.3438 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.795 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3419
      Log Koc:  3.534 

 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 = 2.775 (BCF = 595.4)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.8E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.847E+008  hours   (1.603E+007 days)
    Half-Life from Model Lake : 4.196E+009  hours   (1.748E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       0.000244        0.726        1000       
   Water     7.71            1.44e+003    1000       
   Soil      84.5            2.88e+003    1000       
   Sediment  7.79            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

    Click to predict properties on the Chemicalize site


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