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

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

  • Molecular FormulaC18H22N6O
  • Average mass338.407 Da
  • Monoisotopic mass338.185516 Da
  • ChemSpider ID12263695

More details:

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

1H-pyrazolo[3,4-d]pyrimidin-4-amine, N-(3,4-dimethylphenyl)-1-methyl-6-(4-morpholinyl)-
N-(3,4-dimethylphenyl)-1-methyl-6-(morpholin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-(3,4-dimethylphenyl)-1-methyl-6-(morpholin-4-yl)pyrazolo[3,4-d]pyrimidin-4-amine
(3,4-Dimethyl-phenyl)-(1-methyl-6-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-amine
878063-69-5 [RN]
N-(3,4-dimethylphenyl)-1-methyl-6-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-4-amine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 582.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 306.1±32.9 °C
Index of Refraction: 1.688
Molar Refractivity: 96.3±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.22
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 19.34
ACD/KOC (pH 5.5): 232.78
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.34
ACD/KOC (pH 7.4): 497.54
Polar Surface Area: 68 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 50.7±7.0 dyne/cm
Molar Volume: 252.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-010  (Modified Grain method)
    Subcooled liquid VP: 5.42E-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):  4.313
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1352.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.577E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -10.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0906
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9032  (months      )
   Biowin4 (Primary Survey Model) :   2.8163  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3406
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4587
 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):  7.23E-006 Pa (5.42E-008 mm Hg)
  Log Koa (Koawin est  ): 14.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.415 
       Octanol/air (Koa) model:  94.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 475.2270 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.205 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  699.9
      Log Koc:  2.845 

 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 = 2.210 (BCF = 162)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.82E+009  hours   (1.175E+008 days)
    Half-Life from Model Lake : 3.076E+010  hours   (1.282E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       4.21e-005       0.54         1000       
   Water     8.78            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

Click to predict properties on the Chemicalize site


Advertisement