ChemSpider 2D Image | 1-(3-Methylphenyl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C18H22N6O

1-(3-Methylphenyl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine

  • Molecular FormulaC18H22N6O
  • Average mass338.407 Da
  • Monoisotopic mass338.185516 Da
  • ChemSpider ID575051

More details:

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

1-(3-Methylphenyl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-N-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
1-(3-Méthylphényl)-N-[2-(4-morpholinyl)éthyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-(3-methylphenyl)-N-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
(2-Morpholin-4-yl-ethyl)-(1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
1-(3-methylphenyl)-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
1-(3-Methylphenyl)-N-[2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
393820-93-4 [RN]

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

MLS000036764 [DBID]
SMR000041805 [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: 515.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.4±30.1 °C
    Index of Refraction: 1.685
    Molar Refractivity: 96.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.23
    ACD/LogD (pH 5.5): 1.17
    ACD/BCF (pH 5.5): 2.26
    ACD/KOC (pH 5.5): 27.29
    ACD/LogD (pH 7.4): 2.35
    ACD/BCF (pH 7.4): 34.09
    ACD/KOC (pH 7.4): 411.38
    Polar Surface Area: 68 Å2
    Polarizability: 38.3±0.5 10-24cm3
    Surface Tension: 53.9±7.0 dyne/cm
    Molar Volume: 254.3±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) =  1.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.86E-010  (Modified Grain method)
    Subcooled liquid VP: 3.6E-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):  4339
       log Kow used: 1.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.877e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.961E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.44  (KowWin est)
  Log Kaw used:  -18.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1453
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9780  (months      )
   Biowin4 (Primary Survey Model) :   2.8848  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2672
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1463
 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):  4.8E-006 Pa (3.6E-008 mm Hg)
  Log Koa (Koawin est  ): 20.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  6.04E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.958 
       Mackay model           :  0.98 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 371.1661 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.748 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.969 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3003
      Log Koc:  3.478 

 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 = 0.411 (BCF = 2.577)
       log Kow used: 1.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.931E+017  hours   (1.638E+016 days)
    Half-Life from Model Lake : 4.288E+018  hours   (1.787E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       9.02e-013       0.692        1000       
   Water     35.9            1.44e+003    1000       
   Soil      64              2.88e+003    1000       
   Sediment  0.0893          1.3e+004     0          
     Persistence Time: 1.46e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement