ChemSpider 2D Image | 2-(1-Naphthyloxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethanone | C22H27NO2

2-(1-Naphthyloxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethanone

  • Molecular FormulaC22H27NO2
  • Average mass337.455 Da
  • Monoisotopic mass337.204193 Da
  • ChemSpider ID2200925

More details:






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

2-(1-Naphthyloxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethanon [German] [ACD/IUPAC Name]
2-(1-Naphthyloxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethanone [ACD/IUPAC Name]
2-(1-Naphtyloxy)-1-(1,3,3-triméthyl-6-azabicyclo[3.2.1]oct-6-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(1-naphthalenyloxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)- [ACD/Index Name]
1,3,3-trimethyl-6-[(1-naphthyloxy)acetyl]-6-azabicyclo[3.2.1]octane
2-(naphthalen-1-yloxy)-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethanone
2-(Naphthalen-1-yloxy)-1-(1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-ethanone
2-naphthalen-1-yloxy-1-(3,3,5-trimethyl-7-azabicyclo[3.2.1]octan-7-yl)ethanone
2-naphthyloxy-1-(1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl)ethan-1-one
627055-79-2 [RN]

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

MLS000534982 [DBID]
SMR000142418 [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: 501.9±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 257.3±25.4 °C
    Index of Refraction: 1.587
    Molar Refractivity: 101.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 4.94
    ACD/BCF (pH 5.5): 3355.90
    ACD/KOC (pH 5.5): 11624.32
    ACD/LogD (pH 7.4): 4.94
    ACD/BCF (pH 7.4): 3355.90
    ACD/KOC (pH 7.4): 11624.35
    Polar Surface Area: 30 Å2
    Polarizability: 40.1±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 300.9±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) =  5.00
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  453.82  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.80  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.22E-009  (Modified Grain method)
        Subcooled liquid VP: 3.95E-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):  0.3969
           log Kow used: 5.00 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  0.16551 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.02E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  8.078E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  5.00  (KowWin est)
      Log Kaw used:  -7.908  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  12.908
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5611
       Biowin2 (Non-Linear Model)     :   0.4280
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   1.9168  (months      )
       Biowin4 (Primary Survey Model) :   3.3365  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.3648
       Biowin6 (MITI Non-Linear Model):   0.1126
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.5436
     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):  5.27E-005 Pa (3.95E-007 mm Hg)
      Log Koa (Koawin est  ): 12.908
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.057 
           Octanol/air (Koa) model:  1.99 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.673 
           Mackay model           :  0.82 
           Octanol/air (Koa) model:  0.994 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 225.2213 E-12 cm3/molecule-sec
          Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.570 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.746 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1.671E+005
          Log Koc:  5.223 
    
     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 = 3.149 (BCF = 1409)
           log Kow used: 5.00 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.561E+006  hours   (1.484E+005 days)
        Half-Life from Model Lake : 3.885E+007  hours   (1.619E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:              77.70  percent
        Total biodegradation:        0.68  percent
        Total sludge adsorption:    77.02  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       0.0038          1.14         1000       
       Water     6.59            1.44e+003    1000       
       Soil      73.3            2.88e+003    1000       
       Sediment  20.1            1.3e+004     0          
         Persistence Time: 3.2e+003 hr
    
    
    
    
                        

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