ChemSpider 2D Image | 9-Fluoro-17-methyl-11-oxotestosterone | C20H27FO3

9-Fluoro-17-methyl-11-oxotestosterone

  • Molecular FormulaC20H27FO3
  • Average mass334.425 Da
  • Monoisotopic mass334.194427 Da
  • ChemSpider ID9669
  • defined stereocentres - 6 of 6 defined stereocentres


More details:






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

(17β)-9-Fluoro-17-hydroxy-17-methylandrost-4-ene-3,11-dione
(17β)-9-Fluor-17-hydroxy-17-methylandrost-4-en-3,11-dion [German] [ACD/IUPAC Name]
(17β)-9-Fluoro-17-hydroxy-17-methylandrost-4-ene-3,11-dione [ACD/IUPAC Name]
(17β)-9-Fluoro-17-hydroxy-17-méthylandrost-4-ène-3,11-dione [French] [ACD/IUPAC Name]
465-69-0 [RN]
9-Fluoro-17-methyl-11-oxotestosterone
9α-Fluoro-17β-hydroxy-17α-methylandrost-4-ene-3,11-dione
Androst-4-ene-3,11-dione, 9-fluoro-17-hydroxy-17-methyl-, (17β)-
Androst-4-ene-3,11-dione, 9-fluoro-17-hydroxy-17-methyl-, (17β)- [ACD/Index Name]
Androst-4-ene-3,11-dione, 9-fluoro-17β-hydroxy-17-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0083BRI2A7 [DBID]
BRN 3163272 [DBID]
C14621 [DBID]
NSC 12178 [DBID]
NSC12178 [DBID]
U-6596 [DBID]
UNII:0083BRI2A7 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 466.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 83.9±6.0 kJ/mol
Flash Point: 235.7±28.7 °C
Index of Refraction: 1.554
Molar Refractivity: 88.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 50.62
ACD/KOC (pH 5.5): 577.50
ACD/LogD (pH 7.4): 2.55
ACD/BCF (pH 7.4): 50.62
ACD/KOC (pH 7.4): 577.50
Polar Surface Area: 54 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 45.8±5.0 dyne/cm
Molar Volume: 274.7±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-009  (Modified Grain method)
    Subcooled liquid VP: 5.53E-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):  280.6
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  376.28 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 :   3.56E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.462E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -9.837  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1337
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5667  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7070  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4109
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3581
 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):  7.37E-006 Pa (5.53E-008 mm Hg)
  Log Koa (Koawin est  ): 12.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  0.321 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.936 
       Mackay model           :  0.97 
       Octanol/air (Koa) model:  0.963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.5857 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.315 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): 0.953 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.1
      Log Koc:  2.490 

 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 = 1.056 (BCF = 11.38)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.56E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.008E+008  hours   (1.253E+007 days)
    Half-Life from Model Lake : 3.281E+009  hours   (1.367E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.60  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.51  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       0.000251        2.37         1000       
   Water     16.4            4.32e+003    1000       
   Soil      83.5            8.64e+003    1000       
   Sediment  0.0997          3.89e+004    0          
     Persistence Time: 3.87e+003 hr




                    

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