ChemSpider 2D Image | (-)-avenaciolide | C15H22O4

(-)-avenaciolide

  • Molecular FormulaC15H22O4
  • Average mass266.333 Da
  • Monoisotopic mass266.151794 Da
  • ChemSpider ID9922230

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(-)-avenaciolide
(3aR,4R,6aR)-3-Methylen-4-octyldihydrofuro[3,4-b]furan-2,6(3H,4H)-dion [German] [ACD/IUPAC Name]
(3aR,4R,6aR)-3-Methylene-4-octyldihydrofuro[3,4-b]furan-2,6(3H,4H)-dione [ACD/IUPAC Name]
(3aR,4R,6aR)-3-Méthylène-4-octyldihydrofuro[3,4-b]furane-2,6(3H,4H)-dione [French] [ACD/IUPAC Name]
1O54KZT7WD
20223-76-1 [RN]
Avenaciolide
Furo[3,4-b]furan-2,6(3H,4H)-dione, dihydro-3-methylene-4-octyl-, (3aR,4R,6aR)- [ACD/Index Name]
(3aR,4R,6aR)-3-methylene-4-octyl-4,6a-dihydro-3aH-furo[4,3-d]furan-2,6-dione
(3aR,4R,6aR)-3-methylene-4-octyl-4,6a-dihydro-3aH-furo[4,3-d]furan-2,6-quinone
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 458.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.8±3.0 kJ/mol
    Flash Point: 235.3±27.1 °C
    Index of Refraction: 1.496
    Molar Refractivity: 70.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.04
    ACD/LogD (pH 5.5): 3.49
    ACD/BCF (pH 5.5): 265.12
    ACD/KOC (pH 5.5): 1889.33
    ACD/LogD (pH 7.4): 3.49
    ACD/BCF (pH 7.4): 265.12
    ACD/KOC (pH 7.4): 1889.33
    Polar Surface Area: 53 Å2
    Polarizability: 28.0±0.5 10-24cm3
    Surface Tension: 38.4±5.0 dyne/cm
    Molar Volume: 241.9±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  125.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-007  (Modified Grain method)
    Subcooled liquid VP: 3.78E-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):  512.5
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0735 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.585E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -3.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.568
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0775
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1894  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0033
   Biowin6 (MITI Non-Linear Model):   0.9186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9357
 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):  0.000504 Pa (3.78E-006 mm Hg)
  Log Koa (Koawin est  ): 5.568
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00595 
       Octanol/air (Koa) model:  9.08E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.177 
       Mackay model           :  0.323 
       Octanol/air (Koa) model:  7.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4768 E-12 cm3/molecule-sec
      Half-Life =     0.329 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.952 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.25 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  740.1
      Log Koc:  2.869 

 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 = 0.718 (BCF = 5.225)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      210.3  hours   (8.762 days)
    Half-Life from Model Lake :       2431  hours   (101.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                0.26  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.656           5.96         1000       
   Water     33.2            360          1000       
   Soil      66              720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 410 hr

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