ChemSpider 2D Image | (5aS,7S,9aS,9bS)-9b-Hydroxy-7,9a-dimethyl-6-methylene-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one | C15H20O3

(5aS,7S,9aS,9bS)-9b-Hydroxy-7,9a-dimethyl-6-methylene-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one

  • Molecular FormulaC15H20O3
  • Average mass248.318 Da
  • Monoisotopic mass248.141251 Da
  • ChemSpider ID552320
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(5aS,7S,9aS,9bS)-9b-Hydroxy-7,9a-dimethyl-6-methylen-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-on [German] [ACD/IUPAC Name]
(5aS,7S,9aS,9bS)-9b-Hydroxy-7,9a-dimethyl-6-methylene-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one [ACD/IUPAC Name]
(5aS,7S,9aS,9bS)-9b-Hydroxy-7,9a-diméthyl-6-méthylène-5,5a,6,7,8,9,9a,9b-octahydronaphto[1,2-c]furan-3(1H)-one [French] [ACD/IUPAC Name]
Naphtho[1,2-c]furan-3(1H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-9b-hydroxy-7,9a-dimethyl-6-methylene-, (5aS,7S,9aS,9bS)- [ACD/Index Name]
242140-82-5 [RN]
9b-Hydroxy-7,9a-dimethyl-6-methylene-5,5a,6,7,8,9,9a,9b-octahydro-1H-naphtho[1,2-c]furan-3-one
Naphtho[1,2-c]furan-3(1H)-one, 5,5a,6,7,8,9,9a,9b-octahydro-9b-hydroxy-7,9a-dimethyl-6-methylene-, (9aS,9bS)- [ACD/Index Name]
rel-(9aR,9bR)-9b-hydroxy-7,9a-dimethyl-6-methylene-5,5a,6,7,8,9,9a,9b-octahydronaphtho[1,2-c]furan-3(1H)-one
Salutarisolide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 426.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 78.7±6.0 kJ/mol
Flash Point: 182.2±21.5 °C
Index of Refraction: 1.558
Molar Refractivity: 68.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.14
ACD/KOC (pH 5.5): 699.38
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.14
ACD/KOC (pH 7.4): 699.37
Polar Surface Area: 47 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 44.0±5.0 dyne/cm
Molar Volume: 210.8±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  129.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-007  (Modified Grain method)
    Subcooled liquid VP: 1.23E-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):  2398
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  117.74 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.526E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -6.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.254
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4356
   Biowin2 (Non-Linear Model)     :   0.5289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5755
   Biowin6 (MITI Non-Linear Model):   0.3572
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4414
 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):  0.000164 Pa (1.23E-006 mm Hg)
  Log Koa (Koawin est  ): 8.254
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0183 
       Octanol/air (Koa) model:  4.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.398 
       Mackay model           :  0.594 
       Octanol/air (Koa) model:  0.00351 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.2201 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.348 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.337500 E-17 cm3/molecule-sec
      Half-Life =     0.490 Days (at 7E11 mol/cm3)
      Half-Life =     11.766 Hrs
   Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.6
      Log Koc:  2.261 

 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 = 0.665 (BCF = 4.619)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.15E+005  hours   (4793 days)
    Half-Life from Model Lake : 1.255E+006  hours   (5.23E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.0685          2.19         1000       
   Water     31.3            900          1000       
   Soil      68.5            1.8e+003     1000       
   Sediment  0.0958          8.1e+003     0          
     Persistence Time: 960 hr




                    

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