ChemSpider 2D Image | (3aR,4S,4aS,5R,7S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-3-methylene-2-oxododecahydroazuleno[6,5-b]furan-4,7-diyl diacetate | C19H26O7

(3aR,4S,4aS,5R,7S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-3-methylene-2-oxododecahydroazuleno[6,5-b]furan-4,7-diyl diacetate

  • Molecular FormulaC19H26O7
  • Average mass366.405 Da
  • Monoisotopic mass366.167847 Da
  • ChemSpider ID10050208

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(3aR,4S,4aS,5R,7S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-3-methylen-2-oxododecahydroazuleno[6,5-b]furan-4,7-diyl-diacetat [German] [ACD/IUPAC Name]
(3aR,4S,4aS,5R,7S,7aS,8R,9aS)-5-Hydroxy-4a,8-dimethyl-3-methylene-2-oxododecahydroazuleno[6,5-b]furan-4,7-diyl diacetate [ACD/IUPAC Name]
Azuleno[6,5-b]furan-2(3H)-one, 4,7-bis(acetyloxy)decahydro-5-hydroxy-4a,8-dimethyl-3-methylene-, (3aR,4S,4aS,5R,7S,7aS,8R,9aS)- [ACD/Index Name]
Diacétate de (3aR,4S,4aS,5R,7S,7aS,8R,9aS)-5-hydroxy-4a,8-diméthyl-3-méthylène-2-oxododécahydroazuléno[6,5-b]furane-4,7-diyle [French] [ACD/IUPAC Name]
[(3aS,5R,5aS,6S,8R,8aS,9S,9aR)-9-acetyloxy-8-hydroxy-5,8a-dimethyl-1-methylidene-2-oxo-4,5,5a,6,7,8,9,9a-octahydro-3aH-azuleno[6,5-b]furan-6-yl] acetate
1212165-89-3 [RN]

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

ZINC04073932 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.8±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.8 mmHg at 25°C
    Enthalpy of Vaporization: 87.4±6.0 kJ/mol
    Flash Point: 170.0±22.2 °C
    Index of Refraction: 1.533
    Molar Refractivity: 90.4±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.57
    ACD/LogD (pH 5.5): 1.04
    ACD/BCF (pH 5.5): 3.64
    ACD/KOC (pH 5.5): 87.70
    ACD/LogD (pH 7.4): 1.04
    ACD/BCF (pH 7.4): 3.64
    ACD/KOC (pH 7.4): 87.70
    Polar Surface Area: 99 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 47.3±5.0 dyne/cm
    Molar Volume: 291.2±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) =  0.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.9E-010  (Modified Grain method)
    Subcooled liquid VP: 5.54E-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):  3607
       log Kow used: 0.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  118.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.38E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.876E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.76  (KowWin est)
  Log Kaw used:  -11.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0704
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7579  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9820  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0226
   Biowin6 (MITI Non-Linear Model):   0.5965
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7210
 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):  7.39E-007 Pa (5.54E-009 mm Hg)
  Log Koa (Koawin est  ): 12.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06 
       Octanol/air (Koa) model:  0.789 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  0.984 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.2716 E-12 cm3/molecule-sec
      Half-Life =     0.236 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.835 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): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  799.3
      Log Koc:  2.903 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.76 (estimated)

 Volatilization from Water:
    Henry LC:  4.38E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.559E+010  hours   (1.066E+009 days)
    Half-Life from Model Lake : 2.791E+011  hours   (1.163E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.000178        4.59         1000       
   Water     36.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0699          3.24e+003    0          
     Persistence Time: 598 hr

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