ChemSpider 2D Image | 8-Methyl-8-azabicyclo[3.2.1]octan-2-one | C8H13NO

8-Methyl-8-azabicyclo[3.2.1]octan-2-one

  • Molecular FormulaC8H13NO
  • Average mass139.195 Da
  • Monoisotopic mass139.099716 Da
  • ChemSpider ID299726

More details:

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

78477-91-5 [RN]
8-Azabicyclo[3.2.1]octan-2-one, 8-methyl- [ACD/Index Name]
8-Methyl-8-azabicyclo[3.2.1]octan-2-on [German] [ACD/IUPAC Name]
8-Methyl-8-azabicyclo[3.2.1]octan-2-one [ACD/IUPAC Name]
8-Méthyl-8-azabicyclo[3.2.1]octan-2-one [French] [ACD/IUPAC Name]
56620-28-1 [RN]
8-Methyl-8-aza-bicyclo[3.2.1]octan-2-one
8-methyl-8-aza-bicyclo3.2.1octan-2-one
MFCD22415325 [MDL number]

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

NSC359396 [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: 211.2±23.0 °C at 760 mmHg
    Vapour Pressure: 0.2±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 44.7±3.0 kJ/mol
    Flash Point: 75.6±12.2 °C
    Index of Refraction: 1.505
    Molar Refractivity: 38.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.09
    ACD/LogD (pH 5.5): -1.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 20.80
    Polar Surface Area: 20 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 130.5±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) =  1.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  33.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.127  (Modified Grain method)
    Subcooled liquid VP: 0.152 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):  8.174e+004
       log Kow used: 1.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.1545e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.846E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.20  (KowWin est)
  Log Kaw used:  -5.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4828
   Biowin2 (Non-Linear Model)     :   0.1619
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6143  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4351
   Biowin6 (MITI Non-Linear Model):   0.3116
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1114
 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):  20.3 Pa (0.152 mm Hg)
  Log Koa (Koawin est  ): 6.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-007 
       Octanol/air (Koa) model:  4.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-006 
       Mackay model           :  1.18E-005 
       Octanol/air (Koa) model:  3.41E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4999 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.884 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  35.39
      Log Koc:  1.549 

 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 = 0.221 (BCF = 1.665)
       log Kow used: 1.20 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3099  hours   (129.1 days)
    Half-Life from Model Lake :  3.39E+004  hours   (1413 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.393           5.77         1000       
   Water     45.7            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 655 hr

    Click to predict properties on the Chemicalize site


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