ChemSpider 2D Image | (3R,3aR,9S,9aR,9bS)-3,9,9a-Trimethyl-3a,4,5,7,8,9,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one | C15H22O2

(3R,3aR,9S,9aR,9bS)-3,9,9a-Trimethyl-3a,4,5,7,8,9,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one

  • Molecular FormulaC15H22O2
  • Average mass234.334 Da
  • Monoisotopic mass234.161987 Da
  • ChemSpider ID552294
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(3R,3aR,9S,9aR,9bS)-3,9,9a-Trimethyl-3a,4,5,7,8,9,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-on [German] [ACD/IUPAC Name]
(3R,3aR,9S,9aR,9bS)-3,9,9a-Trimethyl-3a,4,5,7,8,9,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one [ACD/IUPAC Name]
(3R,3aR,9S,9aR,9bS)-3,9,9a-Triméthyl-3a,4,5,7,8,9,9a,9b-octahydronaphto[1,2-b]furan-2(3H)-one [French] [ACD/IUPAC Name]
naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,7,8,9,9a,9b-octahydro-3,9,9a-trimethyl-, (3aR,9S,9aR,9bS)-
Naphtho[1,2-b]furan-2(3H)-one, 3a,4,5,7,8,9,9a,9b-octahydro-3,9,9a-trimethyl-, (3R,3aR,9S,9aR,9bS)- [ACD/Index Name]
rel-(3R,3aR,9S,9aR,9bS)-3,9,9a-trimethyl-3a,4,5,7,8,9,9a,9b-octahydronaphtho[1,2-b]furan-2(3H)-one
3,9,9a-Trimethyl-3a,4,5,7,8,9,9a,9b-octahydro-3H-naphtho[1,2-b]furan-2-one
5-Epidilatanolide A

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

Density: 1.1±0.1 g/cm3
Boiling Point: 364.1±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.0±3.0 kJ/mol
Flash Point: 152.3±19.5 °C
Index of Refraction: 1.522
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.66
ACD/KOC (pH 5.5): 2548.13
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.66
ACD/KOC (pH 7.4): 2548.13
Polar Surface Area: 26 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 36.9±5.0 dyne/cm
Molar Volume: 219.0±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) =  3.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.03E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000192 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):  45.47
       log Kow used: 3.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.68E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.733E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.28  (KowWin est)
  Log Kaw used:  -1.718  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6262
   Biowin2 (Non-Linear Model)     :   0.8847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5852  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5624
   Biowin6 (MITI Non-Linear Model):   0.2933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0392
 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):  0.0256 Pa (0.000192 mm Hg)
  Log Koa (Koawin est  ): 4.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  2.44E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00421 
       Mackay model           :  0.00929 
       Octanol/air (Koa) model:  1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 101.2499 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.268 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00675 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3923
      Log Koc:  3.594 

 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 = 1.827 (BCF = 67.07)
       log Kow used: 3.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.000468 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.477  hours
    Half-Life from Model Lake :      166.3  hours   (6.929 days)

 Removal In Wastewater Treatment:
    Total removal:              24.06  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     8.02  percent
    Total to Air:               15.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.156           1.51         1000       
   Water     13              900          1000       
   Soil      86.3            1.8e+003     1000       
   Sediment  0.561           8.1e+003     0          
     Persistence Time: 772 hr




                    

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