ChemSpider 2D Image | 3-[(2-Cyclopentyl-3-ethoxy-3-oxo-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane | C25H36NO4

3-[(2-Cyclopentyl-3-ethoxy-3-oxo-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane

  • Molecular FormulaC25H36NO4
  • Average mass414.557 Da
  • Monoisotopic mass414.263885 Da
  • ChemSpider ID9931310

  • Charge - Charge

More details:

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

3-[(2-Cyclopentyl-3-ethoxy-3-oxo-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
3-[(2-Cyclopentyl-3-ethoxy-3-oxo-2-phenylpropanoyl)oxy]-8,8-dimethyl-8-azoniabicyclo[3.2.1]octane [ACD/IUPAC Name]
3-[(2-Cyclopentyl-3-éthoxy-3-oxo-2-phénylpropanoyl)oxy]-8,8-diméthyl-8-azoniabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
8-Azoniabicyclo[3.2.1]octane, 3-(2-cyclopentyl-3-ethoxy-1,3-dioxo-2-phenylpropoxy)-8,8-dimethyl- [ACD/Index Name]

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: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 0.68
ACD/BCF (pH 5.5): 1.92
ACD/KOC (pH 5.5): 55.57
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.92
ACD/KOC (pH 7.4): 55.57
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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  597.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-013  (Modified Grain method)
    Subcooled liquid VP: 8.6E-011 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):  101.8
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0091219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.70E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.307E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -15.820  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8427
   Biowin2 (Non-Linear Model)     :   0.9953
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3733  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5590  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5240
   Biowin6 (MITI Non-Linear Model):   0.1926
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8661
 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):  1.15E-008 Pa (8.6E-011 mm Hg)
  Log Koa (Koawin est  ): 17.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  262 
       Octanol/air (Koa) model:  6.76E+004 
   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 =  58.6843 E-12 cm3/molecule-sec
      Half-Life =     0.182 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.187 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    :  1.466E+005
      Log Koc:  5.166 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.361E-004  L/mol-sec
  Kb Half-Life at pH 8:      65.343  years  
  Kb Half-Life at pH 7:     653.433  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.7E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.222E+014  hours   (1.342E+013 days)
    Half-Life from Model Lake : 3.515E+015  hours   (1.464E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       7.44e-007       4.38         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.24e+003 hr

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