ChemSpider 2D Image | N-(3,4-dimethylphenyl)-1-methyl-6-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine | C24H27N7

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

  • Molecular FormulaC24H27N7
  • Average mass413.518 Da
  • Monoisotopic mass413.232788 Da
  • ChemSpider ID12263704

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-phenyl-1-piperazinyl)-
N-(3,4-dimethylphenyl)-1-methyl-6-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
(3,4-Dimethyl-phenyl)-[1-methyl-6-(4-phenyl-piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine
N-(3,4-dimethylphenyl)-1-methyl-6-(4-phenylpiperazin-1-yl)pyrazolo[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: 656.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.5±34.3 °C
Index of Refraction: 1.689
Molar Refractivity: 123.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 216.21
ACD/KOC (pH 5.5): 1111.13
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 809.53
ACD/KOC (pH 7.4): 4160.24
Polar Surface Area: 62 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 50.6±7.0 dyne/cm
Molar Volume: 324.7±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) =  5.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-012  (Modified Grain method)
    Subcooled liquid VP: 4.12E-010 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):  0.02391
       log Kow used: 5.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.597 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.755E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.88  (KowWin est)
  Log Kaw used:  -11.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.689
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1438
   Biowin2 (Non-Linear Model)     :   0.0019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5131  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4346  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6093
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5353
 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):  5.49E-008 Pa (4.12E-010 mm Hg)
  Log Koa (Koawin est  ): 17.689
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.6 
       Octanol/air (Koa) model:  1.2E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 443.1441 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.378 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.742E+005
      Log Koc:  5.438 

 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 = 3.829 (BCF = 6751)
       log Kow used: 5.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.133E+010  hours   (1.305E+009 days)
    Half-Life from Model Lake : 3.418E+011  hours   (1.424E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              91.57  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.80  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       0.00014         0.579        1000       
   Water     1.37            4.32e+003    1000       
   Soil      62.1            8.64e+003    1000       
   Sediment  36.5            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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