ChemSpider 2D Image | (2E)-2-(4-Methylbenzylidene)quinuclidin-3-one | C15H17NO

(2E)-2-(4-Methylbenzylidene)quinuclidin-3-one

  • Molecular FormulaC15H17NO
  • Average mass227.302 Da
  • Monoisotopic mass227.131012 Da
  • ChemSpider ID20177254

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-(4-Methylbenzyliden)chinuclidin-3-on [German] [ACD/IUPAC Name]
(2E)-2-(4-Methylbenzylidene)quinuclidin-3-one [ACD/IUPAC Name]
(2E)-2-(4-Méthylbenzylidène)quinuclidin-3-one [French] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octan-3-one, 2-[(4-methylphenyl)methylene]-, (2E)- [ACD/Index Name]
(2E)-2-[(4-METHYLPHENYL)METHYLIDENE]-1-AZABICYCLO[2.2.2]OCTAN-3-ONE

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

Density: 1.2±0.1 g/cm3
Boiling Point: 402.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 162.8±18.1 °C
Index of Refraction: 1.606
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 2.97
ACD/BCF (pH 5.5): 106.22
ACD/KOC (pH 5.5): 978.03
ACD/LogD (pH 7.4): 2.98
ACD/BCF (pH 7.4): 107.62
ACD/KOC (pH 7.4): 990.86
Polar Surface Area: 20 Å2
Polarizability: 27.0±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 197.2±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.69E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000146 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):  123.7
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  226.36 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 :   9.15E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.086E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -6.427  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.427
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4956
   Biowin2 (Non-Linear Model)     :   0.0897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3447  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1410  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2407
   Biowin6 (MITI Non-Linear Model):   0.0824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8983
 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):  0.0195 Pa (0.000146 mm Hg)
  Log Koa (Koawin est  ): 10.427
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  0.00656 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00554 
       Mackay model           :  0.0122 
       Octanol/air (Koa) model:  0.344 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.3778 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.420 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): 0.00886 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2416
      Log Koc:  3.383 

 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 = 2.378 (BCF = 238.6)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  9.15E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.647E+004  hours   (4020 days)
    Half-Life from Model Lake : 1.053E+006  hours   (4.386E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              30.06  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    29.74  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       0.0395          2.33         1000       
   Water     13.4            900          1000       
   Soil      83.4            1.8e+003     1000       
   Sediment  3.16            8.1e+003     0          
     Persistence Time: 1.46e+003 hr

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