ChemSpider 2D Image | UNII:BO76JF850N | C22H26NO3

UNII:BO76JF850N

  • Molecular FormulaC22H26NO3
  • Average mass352.446 Da
  • Monoisotopic mass352.190735 Da
  • ChemSpider ID2682
  • Charge - Charge


More details:






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

1-Azoniabicyclo(2.2.2)octane, 3-((hydroxydiphenylacetyl)oxy)-1-methyl-
1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-diphenylacetyl)oxy]-1-methyl- [ACD/Index Name]
3-(2-Hydroxy-2,2-diphénylacétoxy)-1-méthyl-1-azoniabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
3-[2-Hydroxy(diphenyl)acetoxy]-1-methyl-1-azoniabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
3-[2-Hydroxy(diphenyl)acetoxy]-1-methyl-1-azoniabicyclo[2.2.2]octane [ACD/IUPAC Name]
7020-55-5 [RN]
UNII:BO76JF850N
3-(2-Hydroxy-2,2-diphenyl-acetoxy)-1-methyl-1-azonia-bicyclo[2.2.2]octane
Benzilic acid, ester with 3-hydroxy-1-methylquinuclidinium
CLIDINIUM
More...

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

C07853 [DBID]
DivK1c_000698 [DBID]
KBio1_000698 [DBID]
KBio2_000636 [DBID]
KBio2_003204 [DBID]
KBio2_005772 [DBID]
KBio3_001267 [DBID]
KBioGR_000842 [DBID]
KBioSS_000636 [DBID]
NINDS_000698 [DBID]
More...

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.83
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 13.79
ACD/LogD (pH 7.4): -0.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.79
Polar Surface Area: 47 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) =  -0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.61E-016  (Modified Grain method)
    Subcooled liquid VP: 1.34E-013 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):  1.629e+004
       log Kow used: -0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.10E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.51  (KowWin est)
  Log Kaw used:  -15.603  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8262
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3924  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4245  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2718
   Biowin6 (MITI Non-Linear Model):   0.0828
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8827
 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):  1.79E-011 Pa (1.34E-013 mm Hg)
  Log Koa (Koawin est  ): 15.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E+005 
       Octanol/air (Koa) model:  304 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.1806 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8933
      Log Koc:  3.951 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.51 (estimated)

 Volatilization from Water:
    Henry LC:  6.1E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.802E+014  hours   (7.508E+012 days)
    Half-Life from Model Lake : 1.966E+015  hours   (8.191E+013 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       0.00101         4.83         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form