ChemSpider 2D Image | MFCD03691273 | C22H28N6

MFCD03691273

  • Molecular FormulaC22H28N6
  • Average mass376.498 Da
  • Monoisotopic mass376.237549 Da
  • ChemSpider ID1261785

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1H-Pyrazolo[3,4-d]pyrimidine, 4-(4-cyclopentyl-1-piperazinyl)-1-[(4-methylphenyl)methyl]- [ACD/Index Name]
4-(4-CYCLOPENTYL-1-PIPERAZINYL)-1-(4-METHYLBENZYL)-1H-PYRAZOLO(3,4-D)PYRIMIDINE
4-(4-Cyclopentyl-1-piperazinyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Cyclopentyl-1-piperazinyl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-(4-Cyclopentyl-1-pipérazinyl)-1-(4-méthylbenzyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
MFCD03691273
4-(4-cyclopentylpiperazin-1-yl)-1-(4-methylbenzyl)-1H-pyrazolo[3,4-d]pyrimidine
4-(4-Cyclopentyl-piperazin-1-yl)-1-(4-methyl-benzyl)-1H-pyrazolo[3,4-d]pyrimidine
4-(4-cyclopentylpiperazin-1-yl)-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine
4-(4-cyclopentylpiperazinyl)-1-[(4-methylphenyl)methyl]pyrazolo[5,4-d]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 08139471 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 565.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 85.0±3.0 kJ/mol
    Flash Point: 296.0±30.1 °C
    Index of Refraction: 1.701
    Molar Refractivity: 112.0±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.41
    ACD/LogD (pH 5.5): 1.29
    ACD/BCF (pH 5.5): 1.88
    ACD/KOC (pH 5.5): 14.81
    ACD/LogD (pH 7.4): 2.95
    ACD/BCF (pH 7.4): 84.98
    ACD/KOC (pH 7.4): 668.62
    Polar Surface Area: 50 Å2
    Polarizability: 44.4±0.5 10-24cm3
    Surface Tension: 53.7±7.0 dyne/cm
    Molar Volume: 289.7±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.92E-011  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  5.84
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1969.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.567E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -13.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2124
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7827  (months      )
   Biowin4 (Primary Survey Model) :   2.6600  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3723
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1860
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 17.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  8.69E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 337.0943 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.846 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.006E+004
      Log Koc:  4.699 

 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 = 2.791 (BCF = 618.7)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.855E+011  hours   (2.023E+010 days)
    Half-Life from Model Lake : 5.296E+012  hours   (2.207E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       1.23e-006       0.762        1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

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