ChemSpider 2D Image | 9-BENZYL-9-AZABICYCLO(3.3.1)NONAN-3-ONE | C15H19NO

9-BENZYL-9-AZABICYCLO(3.3.1)NONAN-3-ONE

  • Molecular FormulaC15H19NO
  • Average mass229.318 Da
  • Monoisotopic mass229.146667 Da
  • ChemSpider ID371389

More details:

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

2291-58-9 [RN]
9-Azabicyclo[3.3.1]nonan-3-one, 9-(phenylmethyl)- [ACD/Index Name]
9-BENZYL-9-AZABICYCLO(3.3.1)NONAN-3-ONE
9-Benzyl-9-azabicyclo[3.3.1]nonan-3-on [German] [ACD/IUPAC Name]
9-Benzyl-9-azabicyclo[3.3.1]nonan-3-one [ACD/IUPAC Name]
9-Benzyl-9-azabicyclo[3.3.1]nonan-3-one [French] [ACD/IUPAC Name]
MFCD00144851 [MDL number]
(1R,5S)-9-Benzyl-9-azabicyclo[3.3.1]nonan-3-one [ACD/IUPAC Name]
(1S,5S)-9-Benzyl-9-azabicyclo[3.3.1]nonan-3-one [ACD/IUPAC Name]
13139-16-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2291-58-9, 2291-59-0 [DBID]
CCRIS 4693 [DBID]
Maybridge3_004114 [DBID]
NSC116041 [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: 359.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.5±3.0 kJ/mol
    Flash Point: 160.2±11.9 °C
    Index of Refraction: 1.570
    Molar Refractivity: 67.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): -0.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.74
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 7.18
    ACD/KOC (pH 7.4): 88.47
    Polar Surface Area: 20 Å2
    Polarizability: 26.9±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 206.6±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) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  109.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00018 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):  1761
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1455.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.506E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -7.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.939
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5680
   Biowin2 (Non-Linear Model)     :   0.2452
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2115  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1717
   Biowin6 (MITI Non-Linear Model):   0.0629
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4181
 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):  0.024 Pa (0.00018 mm Hg)
  Log Koa (Koawin est  ): 9.939
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000125 
       Octanol/air (Koa) model:  0.00213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00449 
       Mackay model           :  0.0099 
       Octanol/air (Koa) model:  0.146 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.5886 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.646 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0072 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2695
      Log Koc:  3.431 

 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 = 1.328 (BCF = 21.28)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.388E+005  hours   (3.079E+004 days)
    Half-Life from Model Lake :  8.06E+006  hours   (3.358E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  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       0.00841         1.29         1000       
   Water     15.8            900          1000       
   Soil      84              1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

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