ChemSpider 2D Image | (2Z)-2-(2-Methoxybenzylidene)quinuclidin-3-one | C15H17NO2

(2Z)-2-(2-Methoxybenzylidene)quinuclidin-3-one

  • Molecular FormulaC15H17NO2
  • Average mass243.301 Da
  • Monoisotopic mass243.125931 Da
  • ChemSpider ID620576

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-2-(2-Methoxybenzyliden)chinuclidin-3-on [German] [ACD/IUPAC Name]
(2Z)-2-(2-Methoxybenzylidene)quinuclidin-3-one [ACD/IUPAC Name]
(2Z)-2-(2-Méthoxybenzylidène)quinuclidin-3-one [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octan-3-one, 2-[(2-methoxyphenyl)methylene]-, (2Z)- [ACD/Index Name]
2-(2-Methoxy-benzylidene)-1-aza-bicyclo[2.2.2]octan-3-one
(2Z)-2-(2-methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one
(2Z)-2-[(2-methoxyphenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
196712-90-0 [RN]
2-(2-Methoxybenzylidene)quinuclidin-3-one [ACD/IUPAC Name]
6047-31-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BIM-0007828.P001 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 423.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.8±3.0 kJ/mol
    Flash Point: 209.8±28.4 °C
    Index of Refraction: 1.602
    Molar Refractivity: 69.7±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 2.66
    ACD/BCF (pH 5.5): 61.25
    ACD/KOC (pH 5.5): 659.89
    ACD/LogD (pH 7.4): 2.66
    ACD/BCF (pH 7.4): 61.92
    ACD/KOC (pH 7.4): 667.06
    Polar Surface Area: 30 Å2
    Polarizability: 27.6±0.5 10-24cm3
    Surface Tension: 48.7±5.0 dyne/cm
    Molar Volume: 203.4±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) =  3.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-006  (Modified Grain method)
    Subcooled liquid VP: 7.52E-005 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):  253.4
       log Kow used: 3.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  382.22 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.90E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.414E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.53  (KowWin est)
  Log Kaw used:  -7.698  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.228
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5652
   Biowin2 (Non-Linear Model)     :   0.2944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2636  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3473
   Biowin6 (MITI Non-Linear Model):   0.1374
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4281
 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):  0.01 Pa (7.52E-005 mm Hg)
  Log Koa (Koawin est  ): 11.228
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000299 
       Octanol/air (Koa) model:  0.0415 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0234 
       Octanol/air (Koa) model:  0.768 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.5029 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.205 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1084
      Log Koc:  3.035 

 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 = 2.019 (BCF = 104.4)
       log Kow used: 3.53 (estimated)

 Volatilization from Water:
    Henry LC:  4.9E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+006  hours   (7.766E+004 days)
    Half-Life from Model Lake : 2.033E+007  hours   (8.472E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              13.73  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.54  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       0.00352         2.04         1000       
   Water     11.8            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  0.919           8.1e+003     0          
     Persistence Time: 1.79e+003 hr

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