ChemSpider 2D Image | 3-Quinuclidinyl benzilate | C21H23NO3

3-Quinuclidinyl benzilate

  • Molecular FormulaC21H23NO3
  • Average mass337.412 Da
  • Monoisotopic mass337.167786 Da
  • ChemSpider ID21577

More details:

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

3-Quinuclidinyl benzilate [Wiki]
1-Azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetatato(2-)
1-Azabicyclo[2.2.2]oct-3-yl hydroxy(diphenyl)acetate [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]oct-3-yl-hydroxy(diphenyl)acetat [German] [ACD/IUPAC Name]
1-Azabicyclo[2.2.2]octan-3-ol Benzilate
Benzeneacetic acid, α-hydroxy-α-phenyl-, 1-azabicyclo(2.2.2)oct-3-yl ester (9CI)
Benzeneacetic acid, α-hydroxy-α-phenyl-, 1-azabicyclo[2.2.2]oct-3-yl ester
Benzeneacetic acid, α-hydroxy-α-phenyl-, 1-azabicyclo[2.2.2]oct-3-yl ester [ACD/Index Name]
Benzilic acid 3-Quinuclidinyl Ester

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

CS 4030 [DBID]
EA 2277 [DBID]
NSC 173698 [DBID]
NSC168347 [DBID]
NSC173698 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      2679 (estimated with error: 89) NIST Spectra mainlib_226246, replib_289561, replib_273372
    • Retention Index (Linear):

      2628 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 6581062; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 439.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 219.3±22.9 °C
Index of Refraction: 1.637
Molar Refractivity: 96.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.26
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.79
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 7.31
ACD/KOC (pH 7.4): 61.46
Polar Surface Area: 50 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 58.0±5.0 dyne/cm
Molar Volume: 268.3±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  443.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38E-010  (Modified Grain method)
    Subcooled liquid VP: 9.47E-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):  201.3
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  374.05 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.249E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -8.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.671
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6281
   Biowin2 (Non-Linear Model)     :   0.8753
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1708  (months      )
   Biowin4 (Primary Survey Model) :   3.1582  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2405
   Biowin6 (MITI Non-Linear Model):   0.0437
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4403
 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):  1.26E-006 Pa (9.47E-009 mm Hg)
  Log Koa (Koawin est  ): 11.671
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.38 
       Octanol/air (Koa) model:  0.115 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.902 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.9158 E-12 cm3/molecule-sec
      Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.216 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7882
      Log Koc:  3.897 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.223E-006  L/mol-sec
  Kb Half-Life at pH 8:    3529.326  years  
  Kb Half-Life at pH 7: 3.529E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.619 (BCF = 41.58)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.014E+007  hours   (8.392E+005 days)
    Half-Life from Model Lake : 2.197E+008  hours   (9.155E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       0.0238          4.43         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88              2.88e+003    1000       
   Sediment  0.299           1.3e+004     0          
     Persistence Time: 2.36e+003 hr


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