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ChemSpider 2D Image | sinularolide E | C20H28O4

sinularolide E

  • Molecular FormulaC20H28O4
  • Average mass332.434 Da
  • Monoisotopic mass332.198761 Da
  • ChemSpider ID10181850

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 5 of 5 defined stereocentres

More details:

Date of deprecation: 10:09, Aug 26, 2015
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(1aR,4E,8E,10S,10aR,13aR,14aR)-10-Hydroxy-1a,5,9-trimethyl-13-methylen-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-on [German] [ACD/IUPAC Name]
(1aR,4E,8E,10S,10aR,13aR,14aR)-10-Hydroxy-1a,5,9-trimethyl-13-methylene-2,3,6,7,10,10a,13,13a,14,14a-decahydrooxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one [ACD/IUPAC Name]
(1aR,4E,8E,10S,10aR,13aR,14aR)-10-Hydroxy-1a,5,9-triméthyl-13-méthylène-2,3,6,7,10,10a,13,13a,14,14a-décahydrooxiréno[4,5]cyclotétradéca[1,2-b]furan-12(1aH)-one [French] [ACD/IUPAC Name]
Oxireno[4,5]cyclotetradeca[1,2-b]furan-12(1aH)-one, 2,3,6,7,10,10a,13,13a,14,14a-decahydro-10-hydroxy-1a,5,9-trimethyl-13-methylene-, (1aR,4E,8E,10S,10aR,13aR,14aR)- [ACD/Index Name]
sinularolide E

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

Density: 1.1±0.1 g/cm3
Boiling Point: 508.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 178.0±23.6 °C
Index of Refraction: 1.546
Molar Refractivity: 92.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 233.53
ACD/KOC (pH 5.5): 1725.31
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 233.53
ACD/KOC (pH 7.4): 1725.31
Polar Surface Area: 59 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 42.8±5.0 dyne/cm
Molar Volume: 292.1±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-011  (Modified Grain method)
    Subcooled liquid VP: 3.36E-009 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):  28.33
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.57E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -8.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3909
   Biowin2 (Non-Linear Model)     :   0.1588
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5439  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5633  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4715
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4259
 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):  4.48E-007 Pa (3.36E-009 mm Hg)
  Log Koa (Koawin est  ): 11.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7 
       Octanol/air (Koa) model:  0.181 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 215.8129 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.595 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    87.137497 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.938 Min
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  352.7
      Log Koc:  2.547 

 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 = 1.965 (BCF = 92.17)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  9.57E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.115E+007  hours   (4.648E+005 days)
    Half-Life from Model Lake : 1.217E+008  hours   (5.07E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0106          0.249        1000       
   Water     17.8            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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