ChemSpider 2D Image | fluoxymesterone | C20H29FO3

fluoxymesterone

  • Molecular FormulaC20H29FO3
  • Average mass336.441 Da
  • Monoisotopic mass336.210083 Da
  • ChemSpider ID6205
  • defined stereocentres - 7 of 7 defined stereocentres


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Featured data source



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

(11β,17β)-9-Fluor-11,17-dihydroxy-17-methylandrost-4-en-3-on [German] [ACD/IUPAC Name]
(11β,17β)-9-Fluoro-11,17-dihydroxy-17-methylandrost-4-en-3-one [ACD/IUPAC Name]
(11β,17β)-9-Fluoro-11,17-dihydroxy-17-méthylandrost-4-én-3-one [French] [ACD/IUPAC Name]
(8S,9R,10S,11S,13S,14S,17S)-9-Fluor-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-on
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-trimethyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one
(8S,9R,10S,11S,13S,14S,17S)-9-fluoro-11,17-dihydroxy-10,13,17-triméthyl-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-3H-cyclopenta[a]phénanthrén-3-one
11b,17b-Dihydroxy-9a-fluoro-17a-methyl-4-androsten-3-one
200-961-8 [EINECS]
624
76-43-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AI3-52940 [DBID]
BRN 2008796 [DBID]
D00327 [DBID]
F7751_SIGMA [DBID]
HSDB 3333 [DBID]
NCGC00091037-01 [DBID]
NSC 10704 [DBID]
NSC10704 [DBID]
NSC12165 [DBID]
NSC-12165 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 474.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.0±6.0 kJ/mol
Flash Point: 240.6±28.7 °C
Index of Refraction: 1.562
Molar Refractivity: 89.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.17
ACD/LogD (pH 5.5): 2.70
ACD/BCF (pH 5.5): 66.03
ACD/KOC (pH 5.5): 698.53
ACD/LogD (pH 7.4): 2.70
ACD/BCF (pH 7.4): 66.03
ACD/KOC (pH 7.4): 698.53
Polar Surface Area: 58 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 47.6±5.0 dyne/cm
Molar Volume: 275.7±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) =  2.49
    Log Kow (Exper. database match) =  2.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  175.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-011  (Modified Grain method)
    MP  (exp database):  270 deg C
    Subcooled liquid VP: 1.72E-008 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):  69.35
       log Kow used: 2.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.221E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.38  (exp database)
  Log Kaw used:  -7.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.236
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0172
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7447  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4608
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7939
 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):  2.29E-006 Pa (1.72E-008 mm Hg)
  Log Koa (Koawin est  ): 10.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31 
       Octanol/air (Koa) model:  0.00423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.979 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  0.253 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.9538 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.985 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  165.4
      Log Koc:  2.219 

 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 = 1.133 (BCF = 13.57)
       log Kow used: 2.38 (expkow database)

 Volatilization from Water:
    Henry LC:  3.41E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.149E+006  hours   (1.312E+005 days)
    Half-Life from Model Lake : 3.436E+007  hours   (1.432E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.80  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.70  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       0.0359          2.2          1000       
   Water     18              4.32e+003    1000       
   Soil      81.9            8.64e+003    1000       
   Sediment  0.13            3.89e+004    0          
     Persistence Time: 2.56e+003 hr




                    

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