ChemSpider 2D Image | MFCD02066231 | C7H11NO

MFCD02066231

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID121536

More details:

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

2-Azabicyclo[2.2.2]octan-3-on [German] [ACD/IUPAC Name]
2-Azabicyclo[2.2.2]octan-3-one [ACD/Index Name] [ACD/IUPAC Name]
2-Azabicyclo[2.2.2]octan-3-one [French] [ACD/Index Name] [ACD/IUPAC Name]
3306-69-2 [RN]
MFCD02066231
2-Azabicyclo[2,2,2]octan-3-one
3-azabicyclo[2.2.2]octan-2-one
3-Isoquinuclidone
4-Aminocyclohexanecarboxylic acid lactam
Cyclohexanecarboxylic acid, 4-amino-, lactam
More...

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

NCIOpen2_001018 [DBID]
NSC85851 [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: 297.4±9.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 167.8±3.7 °C
    Index of Refraction: 1.497
    Molar Refractivity: 33.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.47
    ACD/LogD (pH 5.5): 0.47
    ACD/BCF (pH 5.5): 1.33
    ACD/KOC (pH 5.5): 42.74
    ACD/LogD (pH 7.4): 0.47
    ACD/BCF (pH 7.4): 1.33
    ACD/KOC (pH 7.4): 42.74
    Polar Surface Area: 29 Å2
    Polarizability: 13.4±0.5 10-24cm3
    Surface Tension: 34.9±3.0 dyne/cm
    Molar Volume: 115.5±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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0013  (Modified Grain method)
    Subcooled liquid VP: 0.00431 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):  3.228e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  72348 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.633E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -6.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8981
   Biowin2 (Non-Linear Model)     :   0.9806
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8683  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8726  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5702
   Biowin6 (MITI Non-Linear Model):   0.6190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1329
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.575 Pa (0.00431 mm Hg)
  Log Koa (Koawin est  ): 6.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.22E-006 
       Octanol/air (Koa) model:  1.44E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000189 
       Mackay model           :  0.000417 
       Octanol/air (Koa) model:  0.000115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.5218 E-12 cm3/molecule-sec
      Half-Life =     0.339 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.072 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000303 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.5
      Log Koc:  2.007 

 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: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.426E+004  hours   (1844 days)
    Half-Life from Model Lake : 4.829E+005  hours   (2.012E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.258           8.14         1000       
   Water     39.4            360          1000       
   Soil      60.3            720          1000       
   Sediment  0.0745          3.24e+003    0          
     Persistence Time: 506 hr

    Click to predict properties on the Chemicalize site


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