ChemSpider 2D Image | (3R)-3-[2-Hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane | C26H30NO4S2

(3R)-3-[2-Hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane

  • Molecular FormulaC26H30NO4S2
  • Average mass484.650 Da
  • Monoisotopic mass484.161072 Da
  • ChemSpider ID9609381
  • Charge - Charge

    defined stereocentres - 1 of 3 defined stereocentres


More details:






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

(3R)-3-[2-Hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
(3R)-3-[2-Hydroxy(di-2-thienyl)acetoxy]-1-(3-phenoxypropyl)-1-azoniabicyclo[2.2.2]octane [ACD/IUPAC Name]
(3R)-3-[2-Hydroxy-2,2-di(2-thiényl)acétoxy]-1-(3-phénoxypropyl)-1-azoniabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
1-Azoniabicyclo[2.2.2]octane, 3-[(2-hydroxy-2,2-di-2-thienylacetyl)oxy]-1-(3-phenoxypropyl)-, (3R)- [ACD/Index Name]
(3R)-3-{[2-hydroxy-2,2-bis(thiophen-2-yl)acetyl]oxy}-1-(3-phenoxypropyl)-1-azabicyclo[2.2.2]octan-1-ium
[(3R)-1-[3-(phenoxy)propyl]quinuclidin-1-ium-3-yl] 2-hydroxy-2,2-bis(2-thienyl)acetate
[(8R)-1-[3-(phenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-8-yl] 2-hydroxy-2,2-di(thiophen-2-yl)acetate
[(8R)-1-[3-(phenoxy)propyl]-1-azoniabicyclo[2.2.2]octan-8-yl] 2-hydroxy-2,2-di(thiophen-2-yl)ethanoate
2-hydroxy-2,2-bis(2-thienyl)acetic acid [(3R)-1-[3-(phenoxy)propyl]-3-quinuclidin-1-iumyl] ester
2-hydroxy-2,2-bis(2-thienyl)acetic acid [(3R)-1-[3-(phenoxy)propyl]quinuclidin-1-ium-3-yl] ester
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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: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 1.43
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.58
ACD/KOC (pH 5.5): 68.62
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.59
ACD/KOC (pH 7.4): 68.95
Polar Surface Area: 112 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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  732.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-021  (Modified Grain method)
    Subcooled liquid VP: 8.48E-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):  21.19
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0084796 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.174E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -18.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.162
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7671
   Biowin2 (Non-Linear Model)     :   0.9262
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0201  (months      )
   Biowin4 (Primary Survey Model) :   3.3060  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2298
   Biowin6 (MITI Non-Linear Model):   0.0291
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8607
 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):  1.13E-015 Pa (8.48E-018 mm Hg)
  Log Koa (Koawin est  ): 20.162
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E+009 
       Octanol/air (Koa) model:  3.56E+007 
   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 = 128.5327 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 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    :  1.624E+005
      Log Koc:  5.211 

 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: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.408E+016  hours   (3.92E+015 days)
    Half-Life from Model Lake : 1.026E+018  hours   (4.276E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               2.17  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0207          2            1000       
   Water     26.7            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0953          1.3e+004     0          
     Persistence Time: 1.55e+003 hr




                    

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