ChemSpider 2D Image | 3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl acetate | C17H20O5

3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl acetate

  • Molecular FormulaC17H20O5
  • Average mass304.338 Da
  • Monoisotopic mass304.131073 Da
  • ChemSpider ID545150

More details:

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

3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl acetate [ACD/IUPAC Name]
3,6,9-Trimethyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuleno[4,5-b]furan-4-yl-acetat [German] [ACD/IUPAC Name]
Acétate de 3,6,9-triméthyl-2,7-dioxo-2,3,3a,4,5,7,9a,9b-octahydroazuléno[4,5-b]furan-4-yle [French] [ACD/IUPAC Name]
Azuleno[4,5-b]furan-2,7-dione, 4-(acetyloxy)-3,3a,4,5,9a,9b-hexahydro-3,6,9-trimethyl- [ACD/Index Name]
3,6,9-trimethyl-2,7-dioxo-3H,3aH,4H,5H,9aH,9bH-azuleno[4,5-b]furan-4-yl acetate
5989-43-5 [RN]
Artilesin A
Austricin acetate
Desacetoxymatricarin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 214.5±28.8 °C
Index of Refraction: 1.546
Molar Refractivity: 77.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.48
ACD/KOC (pH 5.5): 258.65
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.48
ACD/KOC (pH 7.4): 258.65
Polar Surface Area: 70 Å2
Polarizability: 30.7±0.5 10-24cm3
Surface Tension: 44.6±5.0 dyne/cm
Molar Volume: 244.8±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.54E-008  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  834.2
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.945 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.659E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -8.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9578
   Biowin2 (Non-Linear Model)     :   0.9983
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7845  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8443  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7017
   Biowin6 (MITI Non-Linear Model):   0.3017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4733
 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):  0.000195 Pa (1.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.000887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.358 
       Mackay model           :  0.552 
       Octanol/air (Koa) model:  0.0663 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  82.5578 E-12 cm3/molecule-sec
      Half-Life =     0.130 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.555 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    55.453121 E-17 cm3/molecule-sec
      Half-Life =     0.021 Days (at 7E11 mol/cm3)
      Half-Life =     29.759 Min
   Fraction sorbed to airborne particulates (phi): 0.455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.2
      Log Koc:  2.239 

 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 = 0.330 (BCF = 2.138)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.901E+006  hours   (2.876E+005 days)
    Half-Life from Model Lake : 7.529E+007  hours   (3.137E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0049          0.428        1000       
   Water     31.9            360          1000       
   Soil      68              720          1000       
   Sediment  0.0705          3.24e+003    0          
     Persistence Time: 599 hr

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