ChemSpider 2D Image | 3-QUINUCLIDINONE | C7H11NO

3-QUINUCLIDINONE

  • Molecular FormulaC7H11NO
  • Average mass125.168 Da
  • Monoisotopic mass125.084061 Da
  • ChemSpider ID18381

More details:

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

1-AZABICYCLO(2.2.2)OCTAN-3-ONE
1-Azabicyclo[2.2.2]octan-3-on
1-Azabicyclo[2.2.2]octan-3-one [ACD/Index Name]
223-087-9 [EINECS]
3731-38-2 [RN]
3-Oxoquinuclidine
3-QUINUCLIDINONE
Chinuclidin-3-on [German] [ACD/IUPAC Name]
MFCD06801385 [MDL number]
Quinuclidin-3-one [ACD/IUPAC Name]
More...

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

MFCD00137391 [DBID]
NSC 168448 [DBID]
NSC168448 [DBID]
NSC91498 [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: 204.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.1±3.0 kJ/mol
Flash Point: 78.1±12.0 °C
Index of Refraction: 1.530
Molar Refractivity: 34.3±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.03
ACD/LogD (pH 5.5): -1.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 24.12
Polar Surface Area: 20 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 40.6±5.0 dyne/cm
Molar Volume: 111.2±5.0 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) =  1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.297  (Modified Grain method)
    Subcooled liquid VP: 0.302 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):  1.079e+005
       log Kow used: 1.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.533E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (KowWin est)
  Log Kaw used:  -5.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4895
   Biowin2 (Non-Linear Model)     :   0.1908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6453  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4837
   Biowin6 (MITI Non-Linear Model):   0.4898
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1913
 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):  40.3 Pa (0.302 mm Hg)
  Log Koa (Koawin est  ): 6.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-008 
       Octanol/air (Koa) model:  4.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-006 
       Mackay model           :  5.96E-006 
       Octanol/air (Koa) model:  3.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.0448 E-12 cm3/molecule-sec
      Half-Life =     0.237 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.849 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.97
      Log Koc:  1.322 

 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 = 0.163 (BCF = 1.456)
       log Kow used: 1.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3900  hours   (162.5 days)
    Half-Life from Model Lake : 4.264E+004  hours   (1777 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.377           5.7          1000       
   Water     46.5            900          1000       
   Soil      53              1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 656 hr

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