ChemSpider 2D Image | 7-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C21H25N5O3

7-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC21H25N5O3
  • Average mass395.455 Da
  • Monoisotopic mass395.195740 Da
  • ChemSpider ID950634

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-7-[2-oxo-2-[4-(phenylmethyl)-1-piperidinyl]ethyl]- [ACD/Index Name]
7-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-[2-(4-Benzyl-1-piperidinyl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-[2-(4-Benzyl-1-pipéridinyl)-2-oxoéthyl]-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
7-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
1,3-dimethyl-7-{2-oxo-2-[4-benzylpiperidyl]ethyl}-1,3,7-trihydropurine-2,6-dio ne
1,3-dimethyl-7-{2-oxo-2-[4-benzylpiperidyl]ethyl}-1,3,7-trihydropurine-2,6-dione
332117-49-4 [RN]
7-[2-(4-Benzyl-piperidin-1-yl)-2-oxo-ethyl]-1,3-dimethyl-3,7-dihydro-purine-2,6-dione
7-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 01130001 [DBID]
ZINC00851793 [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: 649.3±61.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.7±3.0 kJ/mol
    Flash Point: 346.5±33.2 °C
    Index of Refraction: 1.672
    Molar Refractivity: 110.2±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.51
    ACD/LogD (pH 5.5): 2.52
    ACD/BCF (pH 5.5): 48.32
    ACD/KOC (pH 5.5): 558.60
    ACD/LogD (pH 7.4): 2.52
    ACD/BCF (pH 7.4): 48.32
    ACD/KOC (pH 7.4): 558.60
    Polar Surface Area: 79 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 55.7±7.0 dyne/cm
    Molar Volume: 294.4±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) =  2.95
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  656.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  285.49  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  3.21E-015  (Modified Grain method)
        Subcooled liquid VP: 2.47E-012 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):  9.975
           log Kow used: 2.95 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  18.199 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Imides
           Imidazoles
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.90E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.674E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.95  (KowWin est)
      Log Kaw used:  -15.926  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  18.876
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9522
       Biowin2 (Non-Linear Model)     :   0.9213
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2182  (months      )
       Biowin4 (Primary Survey Model) :   3.4190  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2025
       Biowin6 (MITI Non-Linear Model):   0.0022
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7817
     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):  3.29E-010 Pa (2.47E-012 mm Hg)
      Log Koa (Koawin est  ): 18.876
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  9.11E+003 
           Octanol/air (Koa) model:  1.85E+006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  56.8334 E-12 cm3/molecule-sec
          Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.258 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  741.1
          Log Koc:  2.870 
    
     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 = 1.568 (BCF = 36.97)
           log Kow used: 2.95 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.015E+014  hours   (1.673E+013 days)
        Half-Life from Model Lake :  4.38E+015  hours   (1.825E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               5.29  percent
        Total biodegradation:        0.12  percent
        Total sludge adsorption:     5.17  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       1.11e-005       4.52         1000       
       Water     11              1.44e+003    1000       
       Soil      88.8            2.88e+003    1000       
       Sediment  0.244           1.3e+004     0          
         Persistence Time: 2.66e+003 hr
    
    
    
    
                        

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