ChemSpider 2D Image | (6beta,8xi,9beta,11beta,14xi)-9-Fluoro-6,11-dihydroxy-17-(methylsulfonyl)androsta-1,4-dien-3-one | C20H27FO5S

(6β,8ξ,9β,11β,14ξ)-9-Fluoro-6,11-dihydroxy-17-(methylsulfonyl)androsta-1,4-dien-3-one

  • Molecular FormulaC20H27FO5S
  • Average mass398.489 Da
  • Monoisotopic mass398.156311 Da
  • ChemSpider ID8267814

  • defined stereocentres - 5 of 8 defined stereocentres

More details:

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

(6β,8ξ,9β,11β,14ξ)-9-Fluor-6,11-dihydroxy-17-(methylsulfonyl)androsta-1,4-dien-3-on [German] [ACD/IUPAC Name]
(6β,8ξ,9β,11β,14ξ)-9-Fluoro-6,11-dihydroxy-17-(methylsulfonyl)androsta-1,4-dien-3-one [ACD/IUPAC Name]
(6β,8ξ,9β,11β,14ξ)-9-Fluoro-6,11-dihydroxy-17-(méthylsulfonyl)androsta-1,4-dién-3-one [French] [ACD/IUPAC Name]
Androsta-1,4-dien-3-one, 9-fluoro-6,11-dihydroxy-17-(methylsulfonyl)-, (6β,8ξ,9β,11β,14ξ)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 620.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.4±6.0 kJ/mol
Flash Point: 329.1±31.5 °C
Index of Refraction: 1.594
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.17
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 45.19
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.44
ACD/KOC (pH 7.4): 45.19
Polar Surface Area: 100 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 56.2±5.0 dyne/cm
Molar Volume: 289.0±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) =  -0.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.93E-013  (Modified Grain method)
    Subcooled liquid VP: 2.26E-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):  4512
       log Kow used: -0.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8171.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.243E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.19  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.190
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3303
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9797  (months      )
   Biowin4 (Primary Survey Model) :   3.0492  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3478
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0351
 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):  3.01E-009 Pa (2.26E-011 mm Hg)
  Log Koa (Koawin est  ): 12.190
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  996 
       Octanol/air (Koa) model:  0.38 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.968 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.6057 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.517 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    :  81.54
      Log Koc:  1.911 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.146E+011  hours   (4.774E+009 days)
    Half-Life from Model Lake :  1.25E+012  hours   (5.208E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.00638         2.65         1000       
   Water     49.3            1.44e+003    1000       
   Soil      50.6            2.88e+003    1000       
   Sediment  0.0964          1.3e+004     0          
     Persistence Time: 1.15e+003 hr

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