ChemSpider 2D Image | 4-{4-Methyl-6-[(1R,1aS,3aR,6aR,6bS)-1a,3a,4,6b-tetramethyl-6-oxodecahydrocyclobuta[cd]inden-1-yl]-3-hexen-1-yl}-2(5H)-furanone | C25H36O3

4-{4-Methyl-6-[(1R,1aS,3aR,6aR,6bS)-1a,3a,4,6b-tetramethyl-6-oxodecahydrocyclobuta[cd]inden-1-yl]-3-hexen-1-yl}-2(5H)-furanone

  • Molecular FormulaC25H36O3
  • Average mass384.552 Da
  • Monoisotopic mass384.266449 Da
  • ChemSpider ID335511

  • defined stereocentres - 5 of 6 defined stereocentres

More details:

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

2(5H)-Furanone, 4-[6-[(1R,1aS,3aR,6aR,6bS)-decahydro-1a,3a,4,6b-tetramethyl-6-oxocyclobut[cd]inden-1-yl]-4-methyl-3-hexen-1-yl]- [ACD/Index Name]
4-{4-Methyl-6-[(1R,1aS,3aR,6aR,6bS)-1a,3a,4,6b-tetramethyl-6-oxodecahydrocyclobuta[cd]inden-1-yl]-3-hexen-1-yl}-2(5H)-furanon [German] [ACD/IUPAC Name]
4-{4-Methyl-6-[(1R,1aS,3aR,6aR,6bS)-1a,3a,4,6b-tetramethyl-6-oxodecahydrocyclobuta[cd]inden-1-yl]-3-hexen-1-yl}-2(5H)-furanone [ACD/IUPAC Name]
4-{4-Méthyl-6-[(1R,1aS,3aR,6aR,6bS)-1a,3a,4,6b-tétraméthyl-6-oxodécahydrocyclobuta[cd]indén-1-yl]-3-hexén-1-yl}-2(5H)-furanone [French] [ACD/IUPAC Name]

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

NCI60_021394 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 509.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.0±3.0 kJ/mol
Flash Point: 218.5±25.4 °C
Index of Refraction: 1.534
Molar Refractivity: 111.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.91
ACD/BCF (pH 5.5): 3150.64
ACD/KOC (pH 5.5): 11110.89
ACD/LogD (pH 7.4): 4.91
ACD/BCF (pH 7.4): 3150.64
ACD/KOC (pH 7.4): 11110.89
Polar Surface Area: 43 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 357.3±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) =  6.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-009  (Modified Grain method)
    Subcooled liquid VP: 8.27E-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):  0.01288
       log Kow used: 6.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0041002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.41E-007  atm-m3/mole
   Group Method:   1.86E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.557E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.41  (KowWin est)
  Log Kaw used:  -4.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1937
   Biowin2 (Non-Linear Model)     :   0.0181
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8307  (months      )
   Biowin4 (Primary Survey Model) :   3.0393  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5607
   Biowin6 (MITI Non-Linear Model):   0.1585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1893
 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):  1.1E-005 Pa (8.27E-008 mm Hg)
  Log Koa (Koawin est  ): 10.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.272 
       Octanol/air (Koa) model:  0.0208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.908 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.625 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.7339 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Fraction sorbed to airborne particulates (phi): 0.932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.12E+005
      Log Koc:  5.049 

 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 = 4.233 (BCF = 1.711e+004)
       log Kow used: 6.41 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.173E+005  hours   (2.572E+004 days)
    Half-Life from Model Lake : 6.734E+006  hours   (2.806E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.30  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.52  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       0.00435         0.421        1000       
   Water     2.05            1.44e+003    1000       
   Soil      33.8            2.88e+003    1000       
   Sediment  64.1            1.3e+004     0          
     Persistence Time: 4.33e+003 hr

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