ChemSpider 2D Image | 5-Hydroxy-4-(5-{2-[(1R,2R,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]ethyl}-3,6-dihydro-2H-pyran-2-yl)-2(5H)-furanone | C25H36O4

5-Hydroxy-4-(5-{2-[(1R,2R,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]ethyl}-3,6-dihydro-2H-pyran-2-yl)-2(5H)-furanone

  • Molecular FormulaC25H36O4
  • Average mass400.551 Da
  • Monoisotopic mass400.261353 Da
  • ChemSpider ID8561727

  • defined stereocentres - 4 of 6 defined stereocentres

More details:

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

2(5H)-Furanone, 4-[5-[2-[(1R,2R,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]ethyl]-3,6-dihydro-2H-pyran-2-yl]-5-hydroxy- [ACD/Index Name]
5-Hydroxy-4-(5-{2-[(1R,2R,4aS,8aS)-1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl]ethyl}-3,6-dihydro-2H-pyran-2-yl)-2(5H)-furanon [German] [ACD/IUPAC Name]
5-Hydroxy-4-(5-{2-[(1R,2R,4aS,8aS)-1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl]éthyl}-3,6-dihydro-2H-pyran-2-yl)-2(5H)-furanone [French] [ACD/IUPAC Name]
5-Hydroxy-4-(5-{2-[(1R,2R,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]ethyl}-3,6-dihydro-2H-pyran-2-yl)-2(5H)-furanone [ACD/IUPAC Name]
5-hydroxy-4-(5-{2-[(1R,2R,4aS,8aS)-1,2,4a-trimethyl-5-methylidenedecahydronaphthalen-1-yl]ethyl}-3,6-dihydro-2H-pyran-2-yl)furan-2(5H)-one
5-Hydroxy-4-{5-[2-((1R,2R,4aS,8aS)-1,2,4a-trimethyl-5-methylene-decahydro-naphthalen-1-yl)-ethyl]-3,6-dihydro-2H-pyran-2-yl}-5H-furan-2-one
cacospongionolide B

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

Density: 1.1±0.1 g/cm3
Boiling Point: 563.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.3±6.0 kJ/mol
Flash Point: 187.5±23.6 °C
Index of Refraction: 1.554
Molar Refractivity: 113.6±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.86
ACD/LogD (pH 5.5): 5.25
ACD/BCF (pH 5.5): 5757.11
ACD/KOC (pH 5.5): 17105.65
ACD/LogD (pH 7.4): 5.25
ACD/BCF (pH 7.4): 5731.96
ACD/KOC (pH 7.4): 17030.93
Polar Surface Area: 56 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 44.2±5.0 dyne/cm
Molar Volume: 354.5±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) =  6.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.7E-013  (Modified Grain method)
    Subcooled liquid VP: 7.77E-011 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):  0.02503
       log Kow used: 6.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.23938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.55  (KowWin est)
  Log Kaw used:  -7.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.198
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1745
   Biowin2 (Non-Linear Model)     :   0.0126
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1812  (months      )
   Biowin4 (Primary Survey Model) :   3.3116  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4747
   Biowin6 (MITI Non-Linear Model):   0.0614
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9481
 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):  1.04E-008 Pa (7.77E-011 mm Hg)
  Log Koa (Koawin est  ): 14.198
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  290 
       Octanol/air (Koa) model:  38.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 213.6198 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.601 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    51.531250 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     32.024 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6839
      Log Koc:  3.835 

 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 = 4.344 (BCF = 2.207e+004)
       log Kow used: 6.55 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.131E+006  hours   (8.877E+004 days)
    Half-Life from Model Lake : 2.324E+007  hours   (9.684E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.50  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.72  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       0.00399         0.37         1000       
   Water     1.9             1.44e+003    1000       
   Soil      32.2            2.88e+003    1000       
   Sediment  65.9            1.3e+004     0          
     Persistence Time: 4.36e+003 hr

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