ChemSpider 2D Image | 8-Benzyl-8-azabicyclo(3.2.1)octan-3-one | C14H17NO

8-Benzyl-8-azabicyclo(3.2.1)octan-3-one

  • Molecular FormulaC14H17NO
  • Average mass215.291 Da
  • Monoisotopic mass215.131012 Da
  • ChemSpider ID107005

More details:






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

249-329-3 [EINECS]
28957-72-4 [RN]
8-Azabicyclo[3.2.1]octan-3-one, 8-(phenylmethyl)- [ACD/Index Name]
8-Benzyl-8-azabicyclo(3.2.1)octan-3-one
8-Benzyl-8-azabicyclo[3.2.1]octan-3-on [German] [ACD/IUPAC Name]
8-Benzyl-8-azabicyclo[3.2.1]octan-3-one [ACD/IUPAC Name]
8-Benzyl-8-azabicyclo[3.2.1]octan-3-one [French] [ACD/IUPAC Name]
(1R,5S)-8-Benzyl-8-azabicyclo[3.2.1]octan-3-one [ACD/IUPAC Name]
[28957-72-4] [RN]
8-​benzyl-​8-​azabicyclo[3.2.1]​octan-​3-​one
More...

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: 1.1±0.1 g/cm3
    Boiling Point: 342.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.7±3.0 kJ/mol
    Flash Point: 151.0±11.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.61
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 2.48
    ACD/KOC (pH 7.4): 42.76
    Polar Surface Area: 20 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 188.8±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) =  2.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  331.05  (Adapted Stein & Brown method)
        Melting Pt (deg C):  102.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.52E-005  (Modified Grain method)
        Subcooled liquid VP: 0.00037 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):  5493
           log Kow used: 2.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2928 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.02E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  3.363E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.14  (KowWin est)
      Log Kaw used:  -7.433  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  9.573
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5747
       Biowin2 (Non-Linear Model)     :   0.2839
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4681  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.2318  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.1937
       Biowin6 (MITI Non-Linear Model):   0.0736
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.2981
     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):  0.0493 Pa (0.00037 mm Hg)
      Log Koa (Koawin est  ): 9.573
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  6.08E-005 
           Octanol/air (Koa) model:  0.000918 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.00219 
           Mackay model           :  0.00484 
           Octanol/air (Koa) model:  0.0684 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 133.8440 E-12 cm3/molecule-sec
          Half-Life =     0.080 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     0.959 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.00352 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1461
          Log Koc:  3.165 
    
     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 = 0.950 (BCF = 8.91)
           log Kow used: 2.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  9.02E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 9.524E+005  hours   (3.968E+004 days)
        Half-Life from Model Lake : 1.039E+007  hours   (4.329E+005 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.40  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.30  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       0.00766         1.92         1000       
       Water     21.2            900          1000       
       Soil      78.7            1.8e+003     1000       
       Sediment  0.0976          8.1e+003     0          
         Persistence Time: 1.42e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement