ChemSpider 2D Image | MFCD09025596 | C16H26O2

MFCD09025596

  • Molecular FormulaC16H26O2
  • Average mass250.376 Da
  • Monoisotopic mass250.193283 Da
  • ChemSpider ID9044006

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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(3aR,9aS,9bR)-3a,6,6,9a-Tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-on [German] [ACD/IUPAC Name]
(3aR,9aS,9bR)-3a,6,6,9a-Tetramethyldecahydronaphtho[2,1-b]furan-2(1H)-one [ACD/IUPAC Name]
(3aR,9aS,9bR)-3a,6,6,9a-Tetramethyl-decahydro-naphtho[2,1-b]furan-2-one
(3aR,9aS,9bR)-3a,6,6,9a-Tétraméthyldécahydronaphto[2,1-b]furan-2(1H)-one [French] [ACD/IUPAC Name]
564-20-5 [RN]
MFCD09025596
Naphtho[2,1-b]furan-2(1H)-one, decahydro-3a,6,6,9a-tetramethyl-, (3aR,9aS,9bR)- [ACD/Index Name]
(3aR)-(+)-Sclareolide
(3aR,9aS,9bR)-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
(3aR,9aS,9bR)-3a,6,6,9a-tetramethyldecahydronaphtho[2,1-b]furan-2(3aH)-one
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 321.4±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.3±3.0 kJ/mol
    Flash Point: 132.4±16.4 °C
    Index of Refraction: 1.490
    Molar Refractivity: 71.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 4.32
    ACD/LogD (pH 5.5): 4.12
    ACD/BCF (pH 5.5): 792.08
    ACD/KOC (pH 5.5): 4135.62
    ACD/LogD (pH 7.4): 4.12
    ACD/BCF (pH 7.4): 792.08
    ACD/KOC (pH 7.4): 4135.62
    Polar Surface Area: 26 Å2
    Polarizability: 28.4±0.5 10-24cm3
    Surface Tension: 32.6±3.0 dyne/cm
    Molar Volume: 248.1±3.0 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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  341.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000205 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):  11.99
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4601 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-004  atm-m3/mole
   Group Method:   3.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.848E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -1.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.472
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2507
   Biowin2 (Non-Linear Model)     :   0.1629
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1497  (months      )
   Biowin4 (Primary Survey Model) :   3.2551  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6587
   Biowin6 (MITI Non-Linear Model):   0.5445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9542
 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):  0.0273 Pa (0.000205 mm Hg)
  Log Koa (Koawin est  ): 5.472
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00011 
       Octanol/air (Koa) model:  7.28E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00395 
       Mackay model           :  0.0087 
       Octanol/air (Koa) model:  5.82E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8828 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.245 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00633 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5209
      Log Koc:  3.717 

 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 = 2.269 (BCF = 185.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.02  hours   (1.209 days)
    Half-Life from Model Lake :      449.3  hours   (18.72 days)

 Removal In Wastewater Treatment:
    Total removal:              25.30  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.66  percent
    Total to Air:                1.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.513           18.5         1000       
   Water     11.9            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  2.53            1.3e+004     0          
     Persistence Time: 1.6e+003 hr

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