ChemSpider 2D Image | (3-endo,8-syn)-8-(4-Biphenylylmethyl)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane | C30H34NO3

(3-endo,8-syn)-8-(4-Biphenylylmethyl)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane

  • Molecular FormulaC30H34NO3
  • Average mass456.595 Da
  • Monoisotopic mass456.253326 Da
  • ChemSpider ID19953404
  • Charge - Charge

    defined stereocentres - 3 of 5 defined stereocentres


More details:






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

(3-endo,8-syn)-8-(4-Biphenylylmethyl)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
(3-endo,8-syn)-8-(4-Biphenylylmethyl)-3-[(3-hydroxy-2-phenylpropanoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane [ACD/IUPAC Name]
(3-endo,8-syn)-8-(4-Biphénylylméthyl)-3-[(3-hydroxy-2-phénylpropanoyl)oxy]-8-méthyl-8-azoniabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
8-Azoniabicyclo(3.2.1)octane, 8-((1,1'-biphenyl)-4-ylmethyl)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-, endo-(±)-
8-Azoniabicyclo[3.2.1]octane, 8-([1,1'-biphenyl]-4-ylmethyl)-3-(3-hydroxy-1-oxo-2-phenylpropoxy)-8-methyl-, (3-endo,8-syn) [ACD/Index Name]

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: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.05
ACD/LogD (pH 5.5): 0.75
ACD/BCF (pH 5.5): 2.18
ACD/KOC (pH 5.5): 60.90
ACD/LogD (pH 7.4): 0.75
ACD/BCF (pH 7.4): 2.18
ACD/KOC (pH 7.4): 60.90
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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  733.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-021  (Modified Grain method)
    Subcooled liquid VP: 7.87E-018 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):  34.96
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00059217 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.94E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.135E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -20.101  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.961
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1739
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4886  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0650
   Biowin6 (MITI Non-Linear Model):   0.0159
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7006
 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):  1.05E-015 Pa (7.87E-018 mm Hg)
  Log Koa (Koawin est  ): 21.961
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.86E+009 
       Octanol/air (Koa) model:  2.24E+009 
   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 =  71.2611 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.801 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    :  5.128E+004
      Log Koc:  4.710 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.518E-003  L/mol-sec
  Kb Half-Life at pH 8:       8.724  years  
  Kb Half-Life at pH 7:      87.235  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.94E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.449E+018  hours   (2.687E+017 days)
    Half-Life from Model Lake : 7.035E+019  hours   (2.931E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.000575        3.6          1000       
   Water     25.7            900          1000       
   Soil      74.2            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.35e+003 hr




                    

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