ChemSpider 2D Image | [4-(1,3-Benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate | C21H26O5

[4-(1,3-Benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID469822

More details:






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

[4-(1,3-Benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl acetate [ACD/IUPAC Name]
[4-(1,3-Benzodioxol-5-yl)-6,8,9-trimethyl-3-oxabicyclo[3.3.1]non-6-en-1-yl]methyl-acetat [German] [ACD/IUPAC Name]
3-Oxabicyclo[3.3.1]non-6-ene-1-methanol, 4-(1,3-benzodioxol-5-yl)-6,8,9-trimethyl-, acetate [ACD/Index Name]
Acétate de [4-(1,3-benzodioxol-5-yl)-6,8,9-triméthyl-3-oxabicyclo[3.3.1]non-6-én-1-yl]méthyle [French] [ACD/IUPAC Name]
[8-(1,3-benzodioxol-5-yl)-2,4,9-trimethyl-7-oxabicyclo[3.3.1]non-2-en-5-yl]methyl acetate
485829-00-3 [RN]
AC1LBOMY
Acetic acid, [6,8,9-trimethyl-4-(3,4-methylenedioxyphenyl)-3-oxabicyclo[3.3.1]non-6-en-1-yl)methyl ester
AGN-PC-00HZCG
CTK6A2536
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/37009060 [DBID]
BAS 00529623 [DBID]
BIM-0026085.P001 [DBID]
CBMicro_026021 [DBID]
EU-0013944 [DBID]
UNM000000668801 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 436.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.3±3.0 kJ/mol
Flash Point: 188.8±28.8 °C
Index of Refraction: 1.534
Molar Refractivity: 96.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.67
ACD/LogD (pH 5.5): 4.42
ACD/BCF (pH 5.5): 1339.60
ACD/KOC (pH 5.5): 6024.04
ACD/LogD (pH 7.4): 4.42
ACD/BCF (pH 7.4): 1339.60
ACD/KOC (pH 7.4): 6024.04
Polar Surface Area: 54 Å2
Polarizability: 38.3±0.5 10-24cm3
Surface Tension: 38.0±3.0 dyne/cm
Molar Volume: 310.7±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) =  3.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.79E-008  (Modified Grain method)
    Subcooled liquid VP: 2.24E-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):  3.305
       log Kow used: 3.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.204 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.77  (KowWin est)
  Log Kaw used:  -6.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4749
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3091  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3769  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2266
   Biowin6 (MITI Non-Linear Model):   0.0088
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7667
 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):  0.000299 Pa (2.24E-006 mm Hg)
  Log Koa (Koawin est  ): 10.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.00266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.266 
       Mackay model           :  0.446 
       Octanol/air (Koa) model:  0.176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 392.8463 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.603 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.639999 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.350 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.356 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  81.03
      Log Koc:  1.909 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.997E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.716  days   
  Kb Half-Life at pH 7:       5.495  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.205 (BCF = 160.3)
       log Kow used: 3.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.335E+004  hours   (3473 days)
    Half-Life from Model Lake : 9.094E+005  hours   (3.789E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              20.77  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.52  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       0.0118          0.29         1000       
   Water     17.1            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.34            8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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