ChemSpider 2D Image | 3-Quinuclidinone oxime | C7H12N2O

3-Quinuclidinone oxime

  • Molecular FormulaC7H12N2O
  • Average mass140.183 Da
  • Monoisotopic mass140.094955 Da
  • ChemSpider ID4883664

  • Double-bond stereo - Double-bond stereo

More details:

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

(3Z)-N-Hydroxychinuclidin-3-imin [German] [ACD/IUPAC Name]
(3Z)-N-Hydroxyquinuclidin-3-imine [ACD/IUPAC Name]
(3Z)-N-Hydroxyquinuclidin-3-imine [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octan-3-one, oxime, (3Z)- [ACD/Index Name]
35423-17-7 [RN]
3-Hydroxyiminoquinclidine
3-Quinuclidinone oxime
(NZ)-N-(1-azabicyclo[2.2.2]octan-3-ylidene)hydroxylamine
(Z)-quinuclidin-3-one oxime
1-Azabicyclo[2.2.2]octan-3-one oxime
More...

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

AIDS125765 [DBID]
AIDS-125765 [DBID]
NSC 83398 [DBID]
NSC168543 [DBID]
NSC83398 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 261.0±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±6.0 kJ/mol
    Flash Point: 111.7±22.6 °C
    Index of Refraction: 1.668
    Molar Refractivity: 37.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.39
    ACD/LogD (pH 5.5): -0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.84
    ACD/LogD (pH 7.4): 0.23
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 28.81
    Polar Surface Area: 36 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 55.1±7.0 dyne/cm
    Molar Volume: 100.8±7.0 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) =  -0.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00114  (Modified Grain method)
    Subcooled liquid VP: 0.00217 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):  2.503e+005
       log Kow used: -0.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29587 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.401E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.56  (KowWin est)
  Log Kaw used:  -7.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.705
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4755
   Biowin2 (Non-Linear Model)     :   0.2306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3575  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3213
   Biowin6 (MITI Non-Linear Model):   0.2128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7994
 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):  0.289 Pa (0.00217 mm Hg)
  Log Koa (Koawin est  ): 6.705
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-005 
       Octanol/air (Koa) model:  1.24E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000374 
       Mackay model           :  0.000829 
       Octanol/air (Koa) model:  9.96E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.4883 E-12 cm3/molecule-sec
      Half-Life =     0.240 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000602 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  716.7
      Log Koc:  2.855 

 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: -0.56 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.212E+005  hours   (2.172E+004 days)
    Half-Life from Model Lake : 5.686E+006  hours   (2.369E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0179          5.77         1000       
   Water     46.6            900          1000       
   Soil      53.3            1.8e+003     1000       
   Sediment  0.0896          8.1e+003     0          
     Persistence Time: 950 hr

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