ChemSpider 2D Image | 1-(2-Acetoxy-3-phenoxypropyl)-1-methylazepanium | C18H28NO3

1-(2-Acetoxy-3-phenoxypropyl)-1-methylazepanium

  • Molecular FormulaC18H28NO3
  • Average mass306.419 Da
  • Monoisotopic mass306.206360 Da
  • ChemSpider ID3812455
  • Charge - Charge


More details:






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

1-(2-Acetoxy-3-phenoxypropyl)-1-methylazepanium [ACD/IUPAC Name]
1-(2-Acetoxy-3-phenoxypropyl)-1-methylazepanium [German] [ACD/IUPAC Name]
1-(2-Acétoxy-3-phénoxypropyl)-1-méthylazépanium [French] [ACD/IUPAC Name]
1H-Azepinium, 1-[2-(acetyloxy)-3-phenoxypropyl]hexahydro-1-methyl- [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: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -0.53
ACD/LogD (pH 5.5): -1.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.21
ACD/LogD (pH 7.4): -1.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.21
Polar Surface Area: 36 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) =  0.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.27E-011  (Modified Grain method)
    Subcooled liquid VP: 5.91E-009 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):  3387
       log Kow used: 0.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.083E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.61  (KowWin est)
  Log Kaw used:  -14.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.981
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0358
   Biowin2 (Non-Linear Model)     :   0.9989
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6261  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7166  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5387
   Biowin6 (MITI Non-Linear Model):   0.6274
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5038
 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):  7.88E-007 Pa (5.91E-009 mm Hg)
  Log Koa (Koawin est  ): 14.981
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81 
       Octanol/air (Koa) model:  235 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.2191 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6259
      Log Koc:  3.797 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.082E-002  L/mol-sec
  Kb Half-Life at pH 8:      88.325  days   
  Kb Half-Life at pH 7:       2.418  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.855E+012  hours   (4.106E+011 days)
    Half-Life from Model Lake : 1.075E+014  hours   (4.479E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.14e-007       3.55         1000       
   Water     43.8            900          1000       
   Soil      56.1            1.8e+003     1000       
   Sediment  0.0875          8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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