ChemSpider 2D Image | [(6E,10E)-10-(Hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-yl]methyl acetate | C17H22O5

[(6E,10E)-10-(Hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-yl]methyl acetate

  • Molecular FormulaC17H22O5
  • Average mass306.354 Da
  • Monoisotopic mass306.146729 Da
  • ChemSpider ID9578899

  • Double-bond stereo - Double-bond stereo

More details:

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

[(6E,10E)-10-(Hydroxymethyl)-3-methylen-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-yl]methyl-acetat [German] [ACD/IUPAC Name]
[(6E,10E)-10-(Hydroxymethyl)-3-methylene-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodeca[b]furan-6-yl]methyl acetate [ACD/IUPAC Name]
Acétate de [(6E,10E)-10-(hydroxyméthyl)-3-méthylène-2-oxo-2,3,3a,4,5,8,9,11a-octahydrocyclodéca[b]furan-6-yl]méthyle [French] [ACD/IUPAC Name]
Cyclodeca[b]furan-2(3H)-one, 6-[(acetyloxy)methyl]-3a,4,5,8,9,11a-hexahydro-10-(hydroxymethyl)-3-methylene-, (6E,10E)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 504.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 89.2±6.0 kJ/mol
Flash Point: 183.2±23.6 °C
Index of Refraction: 1.540
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.83
ACD/KOC (pH 5.5): 336.82
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.83
ACD/KOC (pH 7.4): 336.82
Polar Surface Area: 73 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 257.5±5.0 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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-010  (Modified Grain method)
    Subcooled liquid VP: 7.13E-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):  508.7
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  257.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.830E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1088
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9931  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8771
   Biowin6 (MITI Non-Linear Model):   0.7786
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5897
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  9.51E-007 Pa (7.13E-009 mm Hg)
  Log Koa (Koawin est  ): 10.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.16 
       Octanol/air (Koa) model:  0.0198 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.613 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 205.9170 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.623 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  118.4
      Log Koc:  2.073 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.973 (BCF = 9.397)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.282E+007  hours   (9.51E+005 days)
    Half-Life from Model Lake :  2.49E+008  hours   (1.037E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0225          0.252        1000       
   Water     28.1            360          1000       
   Soil      71.7            720          1000       
   Sediment  0.121           3.24e+003    0          
     Persistence Time: 468 hr

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