ChemSpider 2D Image | S-{[(4aS,8aR,9aR)-9a-Hydroxy-4,4-dimethyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphtho[2,3-b]furan-7-yl]methyl} ethanethioate | C17H22O4S

S-{[(4aS,8aR,9aR)-9a-Hydroxy-4,4-dimethyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphtho[2,3-b]furan-7-yl]methyl} ethanethioate

  • Molecular FormulaC17H22O4S
  • Average mass322.419 Da
  • Monoisotopic mass322.123871 Da
  • ChemSpider ID114886

  • defined stereocentres - 3 of 3 defined stereocentres

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

Éthanethioate de S-{[(4aS,8aR,9aR)-9a-hydroxy-4,4-diméthyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphto[2,3-b]furan-7-yl]méthyle} [French] [ACD/IUPAC Name]
Ethanethioic acid, S-[[(4aS,8aR,9aR)-2,4,4a,5,6,8a,9,9a-octahydro-9a-hydroxy-4,4-dimethyl-2-oxonaphtho[2,3-b]furan-7-yl]methyl] ester [ACD/Index Name]
S-{[(4aS,8aR,9aR)-9a-Hydroxy-4,4-dimethyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphtho[2,3-b]furan-7-yl]methyl} ethanethioate [ACD/IUPAC Name]
S-{[(4aS,8aR,9aR)-9a-Hydroxy-4,4-dimethyl-2-oxo-2,4,4a,5,6,8a,9,9a-octahydronaphtho[2,3-b]furan-7-yl]methyl}-ethanthioat [German] [ACD/IUPAC Name]
(4AS,8AR,9AR)-7-[(ACETYLSULFANYL)METHYL]-9A-HYDROXY-4,4-DIMETHYL-2H,4H,4AH,5H,6H,8AH,9H,9AH-NAPHTHO[2,3-B]FURAN-2-ONE
(4AS,8AR,9AR)-7-[(ACETYLSULFANYL)METHYL]-9A-HYDROXY-4,4-DIMETHYL-4AH,5H,6H,8AH,9H-NAPHTHO[2,3-B]FURAN-2-ONE
122771-73-7 [RN]
15-Acetylthioxyfurodysinin lactone
Ethanethioic acid, S-((2,4,4a,5,6,8a,9,9a-octahydro-9a-hydroxy-4,4-dimethyl-2-oxonaphtho(2,3-b)furan-7-yl)methyl) ester, (4aα,8aα,9aα)-
SK&F 105900
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Skf 105900 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 496.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.0±6.0 kJ/mol
Flash Point: 254.2±28.7 °C
Index of Refraction: 1.593
Molar Refractivity: 85.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 44.58
ACD/KOC (pH 5.5): 527.29
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.56
ACD/KOC (pH 7.4): 527.02
Polar Surface Area: 89 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 252.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.93E-011  (Modified Grain method)
    Subcooled liquid VP: 4.51E-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):  25.37
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.02E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.660E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -9.484  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4004
   Biowin2 (Non-Linear Model)     :   0.2816
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2026  (months      )
   Biowin4 (Primary Survey Model) :   3.3046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3790
   Biowin6 (MITI Non-Linear Model):   0.0729
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3014
 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):  6.01E-007 Pa (4.51E-009 mm Hg)
  Log Koa (Koawin est  ): 12.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.99 
       Octanol/air (Koa) model:  0.731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.1935 E-12 cm3/molecule-sec
      Half-Life =     0.079 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.942 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.174999 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.222 Min
   Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.1
      Log Koc:  2.030 

 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 = 1.602 (BCF = 39.97)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.02E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.311E+008  hours   (5.462E+006 days)
    Half-Life from Model Lake :  1.43E+009  hours   (5.958E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.00593         0.476        1000       
   Water     13              1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.317           1.3e+004     0          
     Persistence Time: 2.05e+003 hr

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