ChemSpider 2D Image | DEHYDRODEOXY DONEPEZIL | C24H29NO2

DEHYDRODEOXY DONEPEZIL

  • Molecular FormulaC24H29NO2
  • Average mass363.493 Da
  • Monoisotopic mass363.219818 Da
  • ChemSpider ID8674352

More details:






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

120013-45-8 [RN]
1-benzyl-4-((5,6-Dimethoxy-1H-inden-2-yl)methyl)piperidine
1-Benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidin [German] [ACD/IUPAC Name]
1-Benzyl-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine [ACD/IUPAC Name]
1-Benzyl-4-[(5,6-diméthoxy-1H-indén-2-yl)méthyl]pipéridine [French] [ACD/IUPAC Name]
DEHYDRODEOXY DONEPEZIL
Piperidine, 4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]-1-(phenylmethyl)- [ACD/Index Name]
1-(benzyl)-4-[(5,6-dimethoxy-1H-inden-2-yl)methyl]piperidine
130927-68-3 [RN]
1-Benzyl-4-(5,6-dimethoxy-1H-inden-2-ylmethyl)-piperidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

YG0F70BY09 [DBID]
UNII:YG0F70BY09 [DBID]
UNII-YG0F70BY09 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 492.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.9±3.0 kJ/mol
    Flash Point: 153.2±17.3 °C
    Index of Refraction: 1.586
    Molar Refractivity: 109.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 1.64
    ACD/BCF (pH 5.5): 2.04
    ACD/KOC (pH 5.5): 8.53
    ACD/LogD (pH 7.4): 3.05
    ACD/BCF (pH 7.4): 52.31
    ACD/KOC (pH 7.4): 218.38
    Polar Surface Area: 22 Å2
    Polarizability: 43.6±0.5 10-24cm3
    Surface Tension: 44.0±3.0 dyne/cm
    Molar Volume: 327.3±3.0 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) =  6.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  458.58  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.67  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  5.51E-009  (Modified Grain method)
        Subcooled liquid VP: 3.01E-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):  0.3006
           log Kow used: 6.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.030952 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.77E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.767E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  6.14  (KowWin est)
      Log Kaw used:  -7.710  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  13.850
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.8158
       Biowin2 (Non-Linear Model)     :   0.9239
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9720  (months      )
       Biowin4 (Primary Survey Model) :   3.1259  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.0303
       Biowin6 (MITI Non-Linear Model):   0.0140
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.1090
     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):  4.01E-005 Pa (3.01E-007 mm Hg)
      Log Koa (Koawin est  ): 13.850
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0748 
           Octanol/air (Koa) model:  17.4 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.73 
           Mackay model           :  0.857 
           Octanol/air (Koa) model:  0.999 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 241.0963 E-12 cm3/molecule-sec
          Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.532 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
          Half-Life =     0.013 Days (at 7E11 mol/cm3)
          Half-Life =     18.599 Min
       Fraction sorbed to airborne particulates (phi): 0.793 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.018E+006
          Log Koc:  6.008 
    
     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 = 4.025 (BCF = 1.059e+004)
           log Kow used: 6.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.77E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  2.34E+006  hours   (9.751E+004 days)
        Half-Life from Model Lake : 2.553E+007  hours   (1.064E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              92.67  percent
        Total biodegradation:        0.77  percent
        Total sludge adsorption:    91.90  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       0.00192         0.24         1000       
       Water     2.45            1.44e+003    1000       
       Soil      39.7            2.88e+003    1000       
       Sediment  57.9            1.3e+004     0          
         Persistence Time: 4.35e+003 hr
    
    
    
    
                        

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