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Search term: MF = 'C_{18}H_{23}N_{7}'
ChemSpider 2D Image | N-benzyl-1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine | C18H23N7

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

  • Molecular FormulaC18H23N7
  • Average mass337.422 Da
  • Monoisotopic mass337.201508 Da
  • ChemSpider ID5551684

More details:

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

1H-Pyrazolo[3,4-d]pyrimidin-4-amine, 1-methyl-6-(4-methyl-1-piperazinyl)-N-(phenylmethyl)- [ACD/Index Name]
N-Benzyl-1-methyl-6-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amin [German] [ACD/IUPAC Name]
N-Benzyl-1-methyl-6-(4-methyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [ACD/IUPAC Name]
N-Benzyl-1-méthyl-6-(4-méthyl-1-pipérazinyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine [French] [ACD/IUPAC Name]
N-benzyl-1-methyl-6-(4-methylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
N-benzyl-1-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-4-amine
897758-16-6 [RN]
Benzyl-[1-methyl-6-(4-methyl-piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-amine
N-benzyl-N-[1-methyl-6-(4-methylpiperazino)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]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: 550.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 83.1±3.0 kJ/mol
    Flash Point: 286.8±32.9 °C
    Index of Refraction: 1.695
    Molar Refractivity: 99.0±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.89
    ACD/LogD (pH 5.5): 0.38
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.39
    ACD/LogD (pH 7.4): 1.95
    ACD/BCF (pH 7.4): 16.36
    ACD/KOC (pH 7.4): 233.14
    Polar Surface Area: 62 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 53.3±7.0 dyne/cm
    Molar Volume: 257.7±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.91E-010  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  676
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6197.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.27E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.538E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -12.758  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.158
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0707
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8310  (months      )
   Biowin4 (Primary Survey Model) :   2.6814  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5457
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5924
 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):  7.73E-006 Pa (5.8E-008 mm Hg)
  Log Koa (Koawin est  ): 15.158
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.388 
       Octanol/air (Koa) model:  353 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.969 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 323.6682 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.793 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.735E+004
      Log Koc:  4.437 

 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 = 1.145 (BCF = 13.95)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  4.27E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.519E+011  hours   (1.049E+010 days)
    Half-Life from Model Lake : 2.748E+012  hours   (1.145E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       5.58e-007       0.793        1000       
   Water     16              1.44e+003    1000       
   Soil      83.9            2.88e+003    1000       
   Sediment  0.114           1.3e+004     0          
     Persistence Time: 2.28e+003 hr

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