ChemSpider 2D Image | 2-[5-(Acetoxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl acetate | C20H24O5

2-[5-(Acetoxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl acetate

  • Molecular FormulaC20H24O5
  • Average mass344.402 Da
  • Monoisotopic mass344.162384 Da
  • ChemSpider ID2134182

More details:

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

2-[5-(Acetoxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl acetate [ACD/IUPAC Name]
2-[5-(Acetoxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl]phenyl-acetat [German] [ACD/IUPAC Name]
3-Oxabicyclo[3.3.1]non-6-ene-1-methanol, 4-[2-(acetyloxy)phenyl]-6-methyl-, acetate [ACD/Index Name]
Acétate de 2-[5-(acétoxyméthyl)-8-méthyl-3-oxabicyclo[3.3.1]non-7-én-2-yl]phényle [French] [ACD/IUPAC Name]
[8-(2-acetyloxyphenyl)-2-methyl-7-oxabicyclo[3.3.1]non-2-en-5-yl]methyl acetate
2-(5-(acetoxymethyl)-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl)phenyl acetate
2-{5-[(acetyloxy)methyl]-8-methyl-3-oxabicyclo[3.3.1]non-7-en-2-yl}phenyl acetate
312714-03-7 [RN]

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

BAS 00671957 [DBID]
BIM-0027068.P001 [DBID]
CBMicro_026943 [DBID]
ChemDiv2_000696 [DBID]
EU-0074713 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 430.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 186.2±28.8 °C
    Index of Refraction: 1.533
    Molar Refractivity: 92.3±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.16
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 286.46
    ACD/KOC (pH 5.5): 1996.99
    ACD/LogD (pH 7.4): 3.54
    ACD/BCF (pH 7.4): 286.46
    ACD/KOC (pH 7.4): 1996.99
    Polar Surface Area: 62 Å2
    Polarizability: 36.6±0.5 10-24cm3
    Surface Tension: 40.9±3.0 dyne/cm
    Molar Volume: 297.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  119.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 9.59E-006 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):  3.402
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.5524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.89E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.479E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -7.699  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.559
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4007
   Biowin2 (Non-Linear Model)     :   0.7548
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4977  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5957
   Biowin6 (MITI Non-Linear Model):   0.4029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3672
 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):  0.00128 Pa (9.59E-006 mm Hg)
  Log Koa (Koawin est  ): 11.559
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00235 
       Octanol/air (Koa) model:  0.0889 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0781 
       Mackay model           :  0.158 
       Octanol/air (Koa) model:  0.877 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.4168 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.075 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.118 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1172
      Log Koc:  3.069 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.346E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.961  days   
  Kb Half-Life at pH 7:      59.606  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.270 (BCF = 186.2)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  4.89E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.222E+006  hours   (9.258E+004 days)
    Half-Life from Model Lake : 2.424E+007  hours   (1.01E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0033          0.493        1000       
   Water     12.1            900          1000       
   Soil      85.9            1.8e+003     1000       
   Sediment  2.05            8.1e+003     0          
     Persistence Time: 1.69e+003 hr

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