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ChemSpider 2D Image | N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylmorpholin-4-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C19H23ClN6O2

N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylmorpholin-4-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC19H23ClN6O2
  • Average mass402.878 Da
  • Monoisotopic mass402.157104 Da
  • ChemSpider ID12263507

More details:

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

1H-pyrazolo[3,4-d]pyrimidin-4-amine, N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethyl-4-morpholinyl)-1-methyl-
N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylmorpholin-4-yl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
896003-04-6 [RN]
N-(3-chloro-4-methoxyphenyl)-6-(2,6-dimethylmorpholin-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 598.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 89.1±3.0 kJ/mol
    Flash Point: 315.8±32.9 °C
    Index of Refraction: 1.676
    Molar Refractivity: 106.7±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.08
    ACD/LogD (pH 5.5): 2.77
    ACD/BCF (pH 5.5): 67.56
    ACD/KOC (pH 5.5): 624.77
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.23
    ACD/KOC (pH 7.4): 973.16
    Polar Surface Area: 77 Å2
    Polarizability: 42.3±0.5 10-24cm3
    Surface Tension: 49.8±7.0 dyne/cm
    Molar Volume: 283.5±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) =  4.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.04E-011  (Modified Grain method)
    Subcooled liquid VP: 6.78E-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):  0.6969
       log Kow used: 4.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  158.62 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.834E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.24  (KowWin est)
  Log Kaw used:  -12.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2811
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6457  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7721  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4272
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8592
 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):  9.04E-007 Pa (6.78E-009 mm Hg)
  Log Koa (Koawin est  ): 16.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.32 
       Octanol/air (Koa) model:  4.32E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 340.9583 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.587 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  806.8
      Log Koc:  2.907 

 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 = 2.568 (BCF = 370.2)
       log Kow used: 4.24 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.856E+010  hours   (2.023E+009 days)
    Half-Life from Model Lake : 5.298E+011  hours   (2.207E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              42.05  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    41.63  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       7.7e-006        0.753        1000       
   Water     3.83            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  3.06            3.89e+004    0          
     Persistence Time: 8.31e+003 hr

    Click to predict properties on the Chemicalize site


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