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ChemSpider 2D Image | 3-[(4-Fluorobenzoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane | C15H19FNO2

3-[(4-Fluorobenzoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane

  • Molecular FormulaC15H19FNO2
  • Average mass264.315 Da
  • Monoisotopic mass264.139435 Da
  • ChemSpider ID4321291
  • Charge - Charge


More details:






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

3-[(4-Fluorbenzoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octan [German] [ACD/IUPAC Name]
3-[(4-Fluorobenzoyl)oxy]-8-methyl-8-azoniabicyclo[3.2.1]octane [ACD/IUPAC Name]
3-[(4-Fluorobenzoyl)oxy]-8-méthyl-8-azoniabicyclo[3.2.1]octane [French] [ACD/IUPAC Name]
8-Azoniabicyclo[3.2.1]octane, 3-[(4-fluorobenzoyl)oxy]-8-methyl- [ACD/Index Name]

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

Density:
Boiling Point: 344.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.8±25.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.29
ACD/LogD (pH 5.5): -0.24
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.04
Polar Surface Area: 31 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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.24E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000392 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):  673.8
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  666.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.723E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -6.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.082
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2189
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0958  (months      )
   Biowin4 (Primary Survey Model) :   3.4223  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3546
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8899
 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):  0.0523 Pa (0.000392 mm Hg)
  Log Koa (Koawin est  ): 9.082
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E-005 
       Octanol/air (Koa) model:  0.000296 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00207 
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  0.0232 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.7607 E-12 cm3/molecule-sec
      Half-Life =     0.199 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.387 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6267
      Log Koc:  3.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.282E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.714  years  
  Kb Half-Life at pH 7:      17.135  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.535 (BCF = 34.29)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.901E+004  hours   (2459 days)
    Half-Life from Model Lake : 6.439E+005  hours   (2.683E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.93  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.0527          4.78         1000       
   Water     13.3            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.264           1.3e+004     0          
     Persistence Time: 2.05e+003 hr




                    

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