ChemSpider 2D Image | timobesone acetate | C24H31FO5S

timobesone acetate

  • Molecular FormulaC24H31FO5S
  • Average mass450.563 Da
  • Monoisotopic mass450.187622 Da
  • ChemSpider ID8270844

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11b,16b,17a)-17-(Acetyloxy)-9-fluoro-11-hydroxy-16-methyl-3-oxo-androsta-1,4-diene-17-carbothioic acid S-methyl ester
(11β,16β,17α)-9-Fluor-11-hydroxy-16-methyl-17-[(methylsulfanyl)carbonyl]-3-oxoandrosta-1,4-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(11β,16β,17α)-9-Fluoro-11-hydroxy-16-methyl-17-[(methylsulfanyl)carbonyl]-3-oxoandrosta-1,4-dien-17-yl acetate [ACD/IUPAC Name]
79578-14-6 [RN]
Acétate de (11β,16β,17α)-9-fluoro-11-hydroxy-16-méthyl-17-[(méthylsulfanyl)carbonyl]-3-oxoandrosta-1,4-dién-17-yle [French] [ACD/IUPAC Name]
Androsta-1,4-diene-17-carbothioic acid, 17-(acetyloxy)-9-fluoro-11-hydroxy-16-methyl-3-oxo-, S-methyl ester, (11β,16β,17α)- [ACD/Index Name]
S-Methyl 9-fluoro-11b,17-dihydroxy-16b-methyl-3-oxoandrosta-1,4-diene-17b-carbothioate 17-acetate
timobesone acetate
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] acetate
[(8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11-hydroxy-10,13,16-trimethyl-17-methylsulfanylcarbonyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl] ethanoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LGO8R495QW [DBID]
UNII:LGO8R495QW [DBID]
UNII-LGO8R495QW [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: 557.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 96.4±6.0 kJ/mol
Flash Point: 290.9±30.1 °C
Index of Refraction: 1.578
Molar Refractivity: 116.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.28
ACD/LogD (pH 5.5): 3.45
ACD/BCF (pH 5.5): 247.60
ACD/KOC (pH 5.5): 1799.07
ACD/LogD (pH 7.4): 3.45
ACD/BCF (pH 7.4): 247.60
ACD/KOC (pH 7.4): 1799.07
Polar Surface Area: 106 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 50.9±5.0 dyne/cm
Molar Volume: 350.5±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-013  (Modified Grain method)
    Subcooled liquid VP: 7.05E-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):  19.71
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.81 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.24E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.796E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -11.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1371
   Biowin2 (Non-Linear Model)     :   0.0039
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6327  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9201  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4315
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5288
 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):  9.4E-009 Pa (7.05E-011 mm Hg)
  Log Koa (Koawin est  ): 13.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  319 
       Octanol/air (Koa) model:  15.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.3690 E-12 cm3/molecule-sec
      Half-Life =     0.156 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.877 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   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    :  984.9
      Log Koc:  2.993 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.991 (BCF = 9.784)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.24E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+010  hours   (8.298E+008 days)
    Half-Life from Model Lake : 2.173E+011  hours   (9.053E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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         3.18         1000       
   Water     18.5            4.32e+003    1000       
   Soil      81.4            8.64e+003    1000       
   Sediment  0.0988          3.89e+004    0          
     Persistence Time: 3.46e+003 hr

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