ChemSpider 2D Image | 4-(4-Methyl-1-piperidinyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine | C17H19N5

4-(4-Methyl-1-piperidinyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC17H19N5
  • Average mass293.366 Da
  • Monoisotopic mass293.164032 Da
  • ChemSpider ID818295

More details:

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

1H-Pyrazolo[3,4-d]pyrimidine, 4-(4-methyl-1-piperidinyl)-1-phenyl- [ACD/Index Name]
4-(4-Methyl-1-piperidinyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Methyl-1-piperidinyl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-(4-Méthyl-1-pipéridinyl)-1-phényl-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
393845-25-5 [RN]
4-(4-methylpiperidin-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
4-(4-Methyl-piperidin-1-yl)-1-phenyl-1H-pyrazolo[3,4-d]pyrimidine
4-(4-methylpiperidin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidine
4-(4-methylpiperidino)-1-phenyl-pyrazolo[3,4-d]pyrimidine
4-(4-methylpiperidyl)-1-phenylpyrazolo[5,4-d]pyrimidine

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

EU-0028534 [DBID]
IFLab1_001830 [DBID]
MLS000100826 [DBID]
SMR000017001 [DBID]
ZINC00536010 [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: 421.4±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.5±3.0 kJ/mol
    Flash Point: 208.7±26.8 °C
    Index of Refraction: 1.698
    Molar Refractivity: 87.6±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 98.82
    ACD/KOC (pH 5.5): 870.99
    ACD/LogD (pH 7.4): 3.06
    ACD/BCF (pH 7.4): 125.09
    ACD/KOC (pH 7.4): 1102.49
    Polar Surface Area: 47 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 52.6±7.0 dyne/cm
    Molar Volume: 227.1±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) =  3.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  186.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    Subcooled liquid VP: 6.94E-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):  6.13
       log Kow used: 3.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1932.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.005E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.91  (KowWin est)
  Log Kaw used:  -12.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5307
   Biowin2 (Non-Linear Model)     :   0.1707
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3181  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1414  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0962
   Biowin6 (MITI Non-Linear Model):   0.0060
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2088
 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):  9.25E-005 Pa (6.94E-007 mm Hg)
  Log Koa (Koawin est  ): 16.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0324 
       Octanol/air (Koa) model:  3.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.539 
       Mackay model           :  0.722 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 230.6838 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.556 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.631 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.591E+004
      Log Koc:  4.202 

 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 = 2.312 (BCF = 204.9)
       log Kow used: 3.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.512E+010  hours   (2.713E+009 days)
    Half-Life from Model Lake : 7.104E+011  hours   (2.96E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              26.13  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.84  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       2.9e-007        1.11         1000       
   Water     11.1            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  2.11            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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