ChemSpider 2D Image | 9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one | C14H17NO2

9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one

  • Molecular FormulaC14H17NO2
  • Average mass231.290 Da
  • Monoisotopic mass231.125931 Da
  • ChemSpider ID13254076

More details:

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

3-Oxa-9-azabicyclo[3.3.1]nonan-7-one, 9-(phenylmethyl)- [ACD/Index Name]
81514-40-1 [RN]
9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-on [German] [ACD/IUPAC Name]
9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one [ACD/IUPAC Name]
9-Benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one [French] [ACD/IUPAC Name]
(3E,8Z,11Z)-Tetradeca-3,8,11-trien-1-yl acetate
[81514-40-1] [RN]
9-benzyl-3-oxa-9-aza-bicyclo[3.3.1]nonan-7-one
9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-one(wx120571)
9-BENZYL-3-OXA-9-AZABICYCLO[3.3.1]NONAN-7-ONE[81514-40-1]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 371.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.8±3.0 kJ/mol
    Flash Point: 178.3±27.9 °C
    Index of Refraction: 1.570
    Molar Refractivity: 64.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.41
    ACD/KOC (pH 5.5): 29.64
    ACD/LogD (pH 7.4): 1.30
    ACD/BCF (pH 7.4): 5.69
    ACD/KOC (pH 7.4): 119.44
    Polar Surface Area: 30 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 45.4±3.0 dyne/cm
    Molar Volume: 197.6±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000151 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):  5.341e+004
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59197 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -9.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2197
   Biowin2 (Non-Linear Model)     :   0.0101
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4241  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1990  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1476
   Biowin6 (MITI Non-Linear Model):   0.0430
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5554
 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):  0.0201 Pa (0.000151 mm Hg)
  Log Koa (Koawin est  ): 10.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  0.00586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00535 
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 527.8168 E-12 cm3/molecule-sec
      Half-Life =     0.020 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.591 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  146.6
      Log Koc:  2.166 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+008  hours   (4.661E+006 days)
    Half-Life from Model Lake :  1.22E+009  hours   (5.085E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.000105        0.486        1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


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