Found 1 result

Search term: WAIHJRBUPCSQBU (Found by InChIKey (skeleton match))

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

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

  • Molecular FormulaC24H25N5
  • Average mass383.489 Da
  • Monoisotopic mass383.210999 Da
  • ChemSpider ID1002838

More details:






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

1H-Pyrazolo[3,4-d]pyrimidine, 1-(3-methylphenyl)-4-[4-(phenylmethyl)-1-piperidinyl]- [ACD/Index Name]
4-(4-Benzyl-1-piperidinyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin [German] [ACD/IUPAC Name]
4-(4-Benzyl-1-piperidinyl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine [ACD/IUPAC Name]
4-(4-Benzyl-1-pipéridinyl)-1-(3-méthylphényl)-1H-pyrazolo[3,4-d]pyrimidine [French] [ACD/IUPAC Name]
1-(3-methylphenyl)-4-[4-benzylpiperidyl]pyrazolo[5,4-d]pyrimidine
393845-33-5 [RN]
4-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidine
4-(4-benzylpiperidin-1-yl)-1-(3-methylphenyl)pyrazolo[3,4-d]pyrimidine
4-benzyl-1-[1-(3-methylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]piperidine

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

ZINC00948018 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 532.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.8±3.0 kJ/mol
    Flash Point: 275.8±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): 5.06
    ACD/BCF (pH 5.5): 3874.06
    ACD/KOC (pH 5.5): 11945.73
    ACD/LogD (pH 7.4): 5.17
    ACD/BCF (pH 7.4): 5033.62
    ACD/KOC (pH 7.4): 15521.25
    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 = 242.7771 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.529 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       1.06         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
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement