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ChemSpider 2D Image | 4-(4-Benzyl-1-piperidinyl)-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine | C24H25N5

4-(4-Benzyl-1-piperidinyl)-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID5541600

More details:






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

1H-Pyrazolo[3,4-d]pyrimidine, 1-(4-methylphenyl)-4-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
4-(4-Benzyl-1-piperidinyl)-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Benzyl-1-piperidinyl)-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-(4-Benzyl-1-pipéridinyl)-1-(4-méthylphényl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
4-(4-Benzylpiperidin-1-yl)-1-(4-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
4-(4-Benzyl-piperidin-1-yl)-1-p-tolyl-1H-pyrazolo[3,4-d]pyrimidine

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

ZINC04355035 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 524.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 271.1±30.1 °C
Index of Refraction: 1.678
Molar Refractivity: 117.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.41
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 3968.21
ACD/KOC (pH 5.5): 12236.02
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 5035.57
ACD/KOC (pH 7.4): 15527.28
Polar Surface Area: 47 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 50.0±7.0 dyne/cm
Molar Volume: 311.0±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  539.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-011  (Modified Grain method)
    Subcooled liquid VP: 2.68E-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):  0.02098
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7671 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.896E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -13.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.419
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5971
   Biowin2 (Non-Linear Model)     :   0.1536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9692  (months      )
   Biowin4 (Primary Survey Model) :   2.8743  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3461
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0045
 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):  3.57E-007 Pa (2.68E-009 mm Hg)
  Log Koa (Koawin est  ): 19.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4 
       Octanol/air (Koa) model:  6.44E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 238.0865 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.539 Hrs
   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    :  1.086E+006
      Log Koc:  6.036 

 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 = 4.048 (BCF = 1.117e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.308E+011  hours   (3.462E+010 days)
    Half-Life from Model Lake : 9.064E+012  hours   (3.777E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       1.75e-006       1.08         1000       
   Water     2.04            1.44e+003    1000       
   Soil      48              2.88e+003    1000       
   Sediment  50              1.3e+004     0          
     Persistence Time: 5.48e+003 hr




                    

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