ChemSpider 2D Image | (3aS,6R,6aS,10aS)-6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one | C15H20O2

(3aS,6R,6aS,10aS)-6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one

  • Molecular FormulaC15H20O2
  • Average mass232.318 Da
  • Monoisotopic mass232.146332 Da
  • ChemSpider ID552368

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3aS,6R,6aS,10aS)-6,9-Dimethyl-3-methylen-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-on [German] [ACD/IUPAC Name]
(3aS,6R,6aS,10aS)-6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one [ACD/IUPAC Name]
(3aS,6R,6aS,10aS)-6,9-Diméthyl-3-méthylène-3,3a,4,5,6,6a,7,8-octahydro-2H-naphto[8a,1-b]furan-2-one [French] [ACD/IUPAC Name]
2H-Naphtho[8a,1-b]furan-2-one, 3,3a,4,5,6,6a,7,8-octahydro-6,9-dimethyl-3-methylene-, (3aS,6R,6aS,10aS)- [ACD/Index Name]
6,9-Dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-1-oxa-cyclopenta[d]naphthalen-2-one
78092-22-5 [RN]
Deoxyarteannuin B
rel-(3aR,6S,6aR,10aR)-6,9-dimethyl-3-methylene-3,3a,4,5,6,6a,7,8-octahydro-2H-naphtho[8a,1-b]furan-2-one

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

Density: 1.1±0.1 g/cm3
Boiling Point: 383.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 161.3±16.7 °C
Index of Refraction: 1.534
Molar Refractivity: 66.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.59
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 341.57
ACD/KOC (pH 5.5): 2265.02
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 341.57
ACD/KOC (pH 7.4): 2265.02
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 37.2±5.0 dyne/cm
Molar Volume: 213.5±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  104.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.16E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000187 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):  12.3
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0873 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.19E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.854E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -2.048  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6272
   Biowin2 (Non-Linear Model)     :   0.8876
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5680
   Biowin6 (MITI Non-Linear Model):   0.3421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0677
 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):  0.0249 Pa (0.000187 mm Hg)
  Log Koa (Koawin est  ): 6.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00012 
       Octanol/air (Koa) model:  2.5E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00433 
       Mackay model           :  0.00953 
       Octanol/air (Koa) model:  2E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.0048 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00693 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3903
      Log Koc:  3.591 

 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 = 2.348 (BCF = 222.9)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.000219 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       5.63  hours
    Half-Life from Model Lake :      189.2  hours   (7.885 days)

 Removal In Wastewater Treatment:
    Total removal:              34.06  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    26.94  percent
    Total to Air:                6.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0891          1.29         1000       
   Water     11.6            900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  2.49            8.1e+003     0          
     Persistence Time: 976 hr

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