ChemSpider 2D Image | Donepezil N-Oxide | C24H29NO4

Donepezil N-Oxide

  • Molecular FormulaC24H29NO4
  • Average mass395.491 Da
  • Monoisotopic mass395.209656 Da
  • ChemSpider ID9363712

More details:

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

120013-84-5 [RN]
1H-Inden-1-one, 2,3-dihydro-5,6-dimethoxy-2-[[1-oxido-1-(phenylmethyl)-4-piperidinyl]methyl]- [ACD/Index Name]
2-[(1-Benzyl-1-oxido-4-piperidinyl)methyl]-5,6-dimethoxy-1-indanon [German] [ACD/IUPAC Name]
2-[(1-Benzyl-1-oxido-4-piperidinyl)methyl]-5,6-dimethoxy-1-indanone [ACD/IUPAC Name]
2-[(1-Benzyl-1-oxydo-4-pipéridinyl)méthyl]-5,6-diméthoxy-1-indanone [French] [ACD/IUPAC Name]
Donepezil N-Oxide
(cis/trans)-2,3-Dihydro-5,6-dimethoxy-2-[[1-(phenylmethyl)-4-piperidinyl]methyl]-1H-inden-1-one
1-benzyl-4-((5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl)piperidine 1-oxide
1-benzyl-4-[(5,6-dimethoxy-1-oxo-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-1-ium-1-olate
1-BENZYL-4-[(5,6-DIMETHOXY-1-OXO-2,3-DIHYDROINDEN-2-YL)METHYL]PIPERIDIN-1-IUM-1-OLATE
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density:
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 1.90
    ACD/BCF (pH 5.5): 14.87
    ACD/KOC (pH 5.5): 213.48
    ACD/LogD (pH 7.4): 2.08
    ACD/BCF (pH 7.4): 22.42
    ACD/KOC (pH 7.4): 321.83
    Polar Surface Area: 53 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  685.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-019  (Modified Grain method)
    Subcooled liquid VP: 2.75E-016 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):  92.86
       log Kow used: 1.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012893 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.27E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.80  (KowWin est)
  Log Kaw used:  -20.285  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0122
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1314  (months      )
   Biowin4 (Primary Survey Model) :   3.3440  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1316
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7507
 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):  3.67E-014 Pa (2.75E-016 mm Hg)
  Log Koa (Koawin est  ): 22.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.18E+007 
       Octanol/air (Koa) model:  2.99E+009 
   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 =  93.3499 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.375 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    :  1.465E+005
      Log Koc:  5.166 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.27E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.18E+018  hours   (3.825E+017 days)
    Half-Life from Model Lake : 1.001E+020  hours   (4.173E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.00  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       7.36e-006       2.75         1000       
   Water     27.7            1.44e+003    1000       
   Soil      72.2            2.88e+003    1000       
   Sediment  0.0886          1.3e+004     0          
     Persistence Time: 1.71e+003 hr

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