ChemSpider 2D Image | 1-Benzyl-4-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine | C17H20N6

1-Benzyl-4-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC17H20N6
  • Average mass308.381 Da
  • Monoisotopic mass308.174957 Da
  • ChemSpider ID2769232

More details:

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

1-Benzyl-4-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-Benzyl-4-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-Benzyl-4-(4-méthyl-1-pipérazinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-benzyl-4-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidine, 4-(4-methyl-1-piperazinyl)-1-(phenylmethyl)- [ACD/Index Name]
1-Benzyl-4-(4-methyl-piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1-benzyl-4-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine
313224-30-5 [RN]
4-(4-methylpiperazinyl)-1-benzylpyrazolo[5,4-d]pyrimidine

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 501.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±30.1 °C
    Index of Refraction: 1.696
    Molar Refractivity: 91.5±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.46
    ACD/LogD (pH 5.5): 0.32
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.64
    ACD/LogD (pH 7.4): 1.67
    ACD/BCF (pH 7.4): 10.21
    ACD/KOC (pH 7.4): 169.31
    Polar Surface Area: 50 Å2
    Polarizability: 36.3±0.5 10-24cm3
    Surface Tension: 54.3±7.0 dyne/cm
    Molar Volume: 237.9±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) =  2.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.17E-009  (Modified Grain method)
    Subcooled liquid VP: 3.95E-007 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):  1452
       log Kow used: 2.21 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8347e+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 :   1.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.004E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.21  (KowWin est)
  Log Kaw used:  -13.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3183
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0301  (months      )
   Biowin4 (Primary Survey Model) :   2.8317  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2938
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3304
 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):  5.27E-005 Pa (3.95E-007 mm Hg)
  Log Koa (Koawin est  ): 15.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.057 
       Octanol/air (Koa) model:  628 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.673 
       Mackay model           :  0.82 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 315.7800 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.388 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.219E+004
      Log Koc:  4.086 

 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 = 1.001 (BCF = 10.01)
       log Kow used: 2.21 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.633E+011  hours   (2.764E+010 days)
    Half-Life from Model Lake : 7.236E+012  hours   (3.015E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.39  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       3.89e-008       0.813        1000       
   Water     19              1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  0.0995          1.3e+004     0          
     Persistence Time: 2.1e+003 hr

    Click to predict properties on the Chemicalize site


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