ChemSpider 2D Image | 1-(4-Chlorobenzyl)-4-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine | C22H21ClN6

1-(4-Chlorobenzyl)-4-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC22H21ClN6
  • Average mass404.895 Da
  • Monoisotopic mass404.151611 Da
  • ChemSpider ID6360459

More details:

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

1-(4-Chlorbenzyl)-4-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-4-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(4-Chlorobenzyl)-4-(4-phényl-1-pipérazinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-[(4-chlorophenyl)methyl]-4-(4-phenyl-1-piperazinyl)pyrazolo[3,4-d]pyrimidine
1H-Pyrazolo[3,4-d]pyrimidine, 1-[(4-chlorophenyl)methyl]-4-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-(4-chlorobenzyl)-4-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1-(4-Chloro-benzyl)-4-(4-phenyl-piperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1-(4-chlorobenzyl)-4-(4-phenylpiperazino)pyrazolo[3,4-d]pyrimidine
1-[(4-chlorophenyl)methyl]-4-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine
904010-23-7 [RN]

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

ZINC06719376 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 617.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.5±3.0 kJ/mol
    Flash Point: 327.1±31.5 °C
    Index of Refraction: 1.707
    Molar Refractivity: 116.8±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.59
    ACD/LogD (pH 5.5): 3.90
    ACD/BCF (pH 5.5): 491.21
    ACD/KOC (pH 5.5): 2594.57
    ACD/LogD (pH 7.4): 4.09
    ACD/BCF (pH 7.4): 755.45
    ACD/KOC (pH 7.4): 3990.29
    Polar Surface Area: 50 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 56.0±7.0 dyne/cm
    Molar Volume: 299.8±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) =  4.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  0.1579
       log Kow used: 4.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.259 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.712E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.99  (KowWin est)
  Log Kaw used:  -12.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.947
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0899
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6102  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5271  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.5423
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0348
 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):  2.6E-007 Pa (1.95E-009 mm Hg)
  Log Koa (Koawin est  ): 17.947
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.5 
       Octanol/air (Koa) model:  2.17E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 391.8960 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.651 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.024E+005
      Log Koc:  5.010 

 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 = 3.139 (BCF = 1376)
       log Kow used: 4.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.363E+011  hours   (1.818E+010 days)
    Half-Life from Model Lake :  4.76E+012  hours   (1.983E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              77.38  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    76.71  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       2.76e-006       0.655        1000       
   Water     2.92            4.32e+003    1000       
   Soil      83.2            8.64e+003    1000       
   Sediment  13.9            3.89e+004    0          
     Persistence Time: 9.44e+003 hr

    Click to predict properties on the Chemicalize site


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