ChemSpider 2D Image | (3R)-3-(Benzoyloxy)-1-(2-ethoxy-2-oxoethyl)-1-azoniabicyclo[2.2.2]octane | C18H24NO4

(3R)-3-(Benzoyloxy)-1-(2-ethoxy-2-oxoethyl)-1-azoniabicyclo[2.2.2]octane

  • Molecular FormulaC18H24NO4
  • Average mass318.387 Da
  • Monoisotopic mass318.169983 Da
  • ChemSpider ID1296070

  • Charge - Charge

    defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(3R)-3-(Benzoyloxy)-1-(2-ethoxy-2-oxoethyl)-1-azoniabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
(3R)-3-(Benzoyloxy)-1-(2-ethoxy-2-oxoethyl)-1-azoniabicyclo[2.2.2]octane [ACD/IUPAC Name]
(3R)-3-(Benzoyloxy)-1-(2-éthoxy-2-oxoéthyl)-1-azoniabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
1-Azoniabicyclo[2.2.2]octane, 3-(benzoyloxy)-1-(2-ethoxy-2-oxoethyl)-, (3R)- [ACD/Index Name]

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

ZINC01831875 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 0.29
ACD/LogD (pH 5.5): -1.20
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.32
ACD/LogD (pH 7.4): -1.20
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.32
Polar Surface Area: 53 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.24E-011  (Modified Grain method)
    Subcooled liquid VP: 5.63E-009 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):  5.212e+004
       log Kow used: -0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0433 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.49E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.408E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.86  (KowWin est)
  Log Kaw used:  -14.514  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.654
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0724
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7980  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8512  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7070
   Biowin6 (MITI Non-Linear Model):   0.7077
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0656
 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):  7.51E-007 Pa (5.63E-009 mm Hg)
  Log Koa (Koawin est  ): 13.654
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4 
       Octanol/air (Koa) model:  11.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.3162 E-12 cm3/molecule-sec
      Half-Life =     0.217 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2629
      Log Koc:  3.420 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.029E-001  L/mol-sec
  Kb Half-Life at pH 8:      77.977  days   
  Kb Half-Life at pH 7:       2.135  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.49E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.395E+013  hours   (5.812E+011 days)
    Half-Life from Model Lake : 1.522E+014  hours   (6.34E+012 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       4.11e-007       5.21         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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