ChemSpider 2D Image | N~4~-(3,4-Dimethylphenyl)-1-methyl-N~6~-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine | C20H27N7O

N4-(3,4-Dimethylphenyl)-1-methyl-N6-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

  • Molecular FormulaC20H27N7O
  • Average mass381.475 Da
  • Monoisotopic mass381.227722 Da
  • ChemSpider ID12263693

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine-4,6-diamine, N4-(3,4-dimethylphenyl)-1-methyl-N6-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
N4-(3,4-Dimethylphenyl)-1-methyl-N6-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidin-4,6-diamin [German] [ACD/IUPAC Name]
N4-(3,4-Dimethylphenyl)-1-methyl-N6-[2-(4-morpholinyl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [ACD/IUPAC Name]
N4-(3,4-Diméthylphényl)-1-méthyl-N6-[2-(4-morpholinyl)éthyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine [French] [ACD/IUPAC Name]
N4-(3,4-dimethylphenyl)-1-methyl-N6-[2-(morpholin-4-yl)ethyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
4-N-(3,4-dimethylphenyl)-1-methyl-6-N-(2-morpholin-4-ylethyl)pyrazolo[3,4-d]pyrimidine-4,6-diamine
N*4*-(3,4-Dimethyl-phenyl)-1-methyl-N*6*-(2-morpholin-4-yl-ethyl)-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 613.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.0±34.3 °C
Index of Refraction: 1.674
Molar Refractivity: 108.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.56
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 2.44
ACD/KOC (pH 5.5): 29.25
ACD/LogD (pH 7.4): 2.37
ACD/BCF (pH 7.4): 35.70
ACD/KOC (pH 7.4): 427.54
Polar Surface Area: 80 Å2
Polarizability: 43.0±0.5 10-24cm3
Surface Tension: 50.4±7.0 dyne/cm
Molar Volume: 289.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-011  (Modified Grain method)
    Subcooled liquid VP: 3.93E-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):  128
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11842 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.016E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -15.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3448
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6731  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6458  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5276
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6846
 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):  5.24E-007 Pa (3.93E-009 mm Hg)
  Log Koa (Koawin est  ): 18.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.73 
       Octanol/air (Koa) model:  4.16E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 562.5951 E-12 cm3/molecule-sec
      Half-Life =     0.019 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.689 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2428
      Log Koc:  3.385 

 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 = 1.555 (BCF = 35.89)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.297E+013  hours   (3.874E+012 days)
    Half-Life from Model Lake : 1.014E+015  hours   (4.226E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       9.14e-009       0.456        1000       
   Water     7.33            4.32e+003    1000       
   Soil      92.5            8.64e+003    1000       
   Sediment  0.173           3.89e+004    0          
     Persistence Time: 6.27e+003 hr

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