ChemSpider 2D Image | 7-{[(8aS)-2,5,5,8a-Tetramethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one | C24H28O4

7-{[(8aS)-2,5,5,8a-Tetramethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one

  • Molecular FormulaC24H28O4
  • Average mass380.477 Da
  • Monoisotopic mass380.198761 Da
  • ChemSpider ID4475196

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

2H-1-Benzopyran-2-one, 7-[[(8aS)-1,4,4a,5,6,7,8,8a-octahydro-2,5,5,8a-tetramethyl-6-oxo-1-naphthalenyl]methoxy]- [ACD/Index Name]
7-{[(8aS)-2,5,5,8a-Tétraméthyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphtalényl]méthoxy}-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-{[(8aS)-2,5,5,8a-Tetramethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalenyl]methoxy}-2H-chromen-2-one [ACD/IUPAC Name]
7-{[(8aS)-2,5,5,8a-Tetramethyl-6-oxo-1,4,4a,5,6,7,8,8a-octahydro-1-naphthalinyl]methoxy}-2H-chromen-2-on [German] [ACD/IUPAC Name]
Conferone

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

Density: 1.1±0.1 g/cm3
Boiling Point: 529.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.5±3.0 kJ/mol
Flash Point: 229.5±30.2 °C
Index of Refraction: 1.549
Molar Refractivity: 107.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.12
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3684.96
ACD/KOC (pH 5.5): 12429.31
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3684.96
ACD/KOC (pH 7.4): 12429.31
Polar Surface Area: 53 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 39.5±3.0 dyne/cm
Molar Volume: 336.5±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) =  3.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.36E-010  (Modified Grain method)
    Subcooled liquid VP: 2.4E-008 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):  1.648
       log Kow used: 3.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1593 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.169E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.97  (KowWin est)
  Log Kaw used:  -5.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0322
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0432  (months      )
   Biowin4 (Primary Survey Model) :   3.1889  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3506
   Biowin6 (MITI Non-Linear Model):   0.0336
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3242
 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):  3.2E-006 Pa (2.4E-008 mm Hg)
  Log Koa (Koawin est  ): 9.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.937 
       Octanol/air (Koa) model:  0.000604 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.0461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 355.9039 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.638 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    47.860001 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.481 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4089
      Log Koc:  3.612 

 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 = 2.356 (BCF = 227.1)
       log Kow used: 3.97 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.231E+004  hours   (512.9 days)
    Half-Life from Model Lake : 1.344E+005  hours   (5602 days)

 Removal In Wastewater Treatment:
    Total removal:              28.72  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    28.40  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       0.00905         0.32         1000       
   Water     13.4            1.44e+003    1000       
   Soil      82.8            2.88e+003    1000       
   Sediment  3.75            1.3e+004     0          
     Persistence Time: 1.67e+003 hr

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