ChemSpider 2D Image | (3aS,5aR,9S,9aS,9bS)-9-{[(3R,3aR,6aR,9aR,9bR)-3-Hydroxy-6,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-3-yl]methyl}-5a,9-dimethyl-3-methyleneoctahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione | C30H38O6


  • Molecular FormulaC30H38O6
  • Average mass494.619 Da
  • Monoisotopic mass494.266846 Da
  • ChemSpider ID9256688
  • defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(3aS,5aR,9S,9aS,9bS)-9-{[(3R,3aR,6aR,9aR,9bR)-3-Hydroxy-6,9-bis(methylene)-2-oxododecahydroazuleno[4,5-b]furan-3-yl]methyl}-5a,9-dimethyl-3-methyleneoctahydronaphtho[1,2-b]furan-2,6(3H,4H)-dione [ACD/IUPAC Name]
(3aS,5aR,9S,9aS,9bS)-9-{[(3R,3aR,6aR,9aR,9bR)-3-Hydroxy-6,9-dimethylen-2-oxododecahydroazuleno[4,5-b]furan-3-yl]methyl}-5a,9-dimethyl-3-methylenoctahydronaphtho[1,2-b]furan-2,6(3H,4H)-dion [German] [ACD/IUPAC Name]
(3aS,5aR,9S,9aS,9bS)-9-{[(3R,3aR,6aR,9aR,9bR)-3-Hydroxy-6,9-diméthylène-2-oxododécahydroazuléno[4,5-b]furan-3-yl]méthyl}-5a,9-diméthyl-3-méthylèneoctahydronaphto[1,2-b]furane-2,6(3H,4H)-dione [French] [ACD/IUPAC Name]
Naphtho[1,2-b]furan-2,6(3H,4H)-dione, 9-[[(3R,3aR,6aR,9aR,9bR)-dodecahydro-3-hydroxy-6,9-bis(methylene)-2-oxoazuleno[4,5-b]furan-3-yl]methyl]octahydro-5a,9-dimethyl-3-methylene-, (3aS,5aR,9S,9aS,9bS)- [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: 678.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.7 mmHg at 25°C
Enthalpy of Vaporization: 113.9±6.0 kJ/mol
Flash Point: 222.0±25.0 °C
Index of Refraction: 1.582
Molar Refractivity: 132.6±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 257.14
ACD/KOC (pH 5.5): 1848.45
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 257.14
ACD/KOC (pH 7.4): 1848.44
Polar Surface Area: 90 Å2
Polarizability: 52.6±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 397.2±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) =  3.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  635.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-017  (Modified Grain method)
    Subcooled liquid VP: 1.13E-014 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):  5.784
       log Kow used: 3.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0092153 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.194E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.09  (KowWin est)
  Log Kaw used:  -8.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.581
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3155
   Biowin2 (Non-Linear Model)     :   0.1856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7277  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1095  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5810
   Biowin6 (MITI Non-Linear Model):   0.0390
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4730
 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):  1.51E-012 Pa (1.13E-014 mm Hg)
  Log Koa (Koawin est  ): 11.581
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+006 
       Octanol/air (Koa) model:  0.0935 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.882 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.6609 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.748 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.537500 E-17 cm3/molecule-sec
      Half-Life =     0.324 Days (at 7E11 mol/cm3)
      Half-Life =      7.775 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.686E+004
      Log Koc:  4.227 

 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 = 1.678 (BCF = 47.62)
       log Kow used: 3.09 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.648E+007  hours   (6.868E+005 days)
    Half-Life from Model Lake : 1.798E+008  hours   (7.492E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               6.53  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.40  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       0.0147          1.25         1000       
   Water     9.11            4.32e+003    1000       
   Soil      90.6            8.64e+003    1000       
   Sediment  0.323           3.89e+004    0          
     Persistence Time: 3.83e+003 hr


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