ChemSpider 2D Image | 1-(3-Methylphenyl)-4-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine | C22H22N6

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

  • Molecular FormulaC22H22N6
  • Average mass370.450 Da
  • Monoisotopic mass370.190582 Da
  • ChemSpider ID2946774

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

1-(3-Methylphenyl)-4-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
1-(3-Methylphenyl)-4-(4-phenyl-1-piperazinyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
1-(3-Méthylphényl)-4-(4-phényl-1-pipérazinyl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1H-Pyrazolo[3,4-d]pyrimidine, 1-(3-methylphenyl)-4-(4-phenyl-1-piperazinyl)- [ACD/Index Name]
1-(3-methylphenyl)-4-(4-phenylpiperazin-1-yl)-1H-pyrazolo[3,4-d]pyrimidine
1-(3-methylphenyl)-4-(4-phenylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine
1-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]-4-phenylpiperazine
393845-67-5 [RN]
4-(4-Phenyl-piperazin-1-yl)-1-m-tolyl-1H-pyrazolo[3,4-d]pyrimidine
AC1MVYMR
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03912250 [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: 540.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.8±3.0 kJ/mol
    Flash Point: 280.6±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: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 3.59
    ACD/BCF (pH 5.5): 283.39
    ACD/KOC (pH 5.5): 1758.64
    ACD/LogD (pH 7.4): 3.77
    ACD/BCF (pH 7.4): 428.65
    ACD/KOC (pH 7.4): 2660.08
    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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.55E-011  (Modified Grain method)
    Subcooled liquid VP: 3.88E-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):  0.8183
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  93.661 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.519E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -15.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.861
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3434
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8181  (months      )
   Biowin4 (Primary Survey Model) :   2.6736  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3489
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9970
 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):  5.17E-007 Pa (3.88E-009 mm Hg)
  Log Koa (Koawin est  ): 19.861
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.8 
       Octanol/air (Koa) model:  1.78E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.2699 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.336 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.668E+004
      Log Koc:  4.753 

 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 = 2.686 (BCF = 484.8)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.33E+014  hours   (5.544E+012 days)
    Half-Life from Model Lake : 1.451E+015  hours   (6.048E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.31e-008       0.645        1000       
   Water     7.88            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  6.16            1.3e+004     0          
     Persistence Time: 3.05e+003 hr

    Click to predict properties on the Chemicalize site


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