ChemSpider 2D Image | (11beta,16beta,17beta)-9-Fluoro-11,17-dihydroxy-16-methylandrosta-1,4-dien-3-one | C20H27FO3

(11β,16β,17β)-9-Fluoro-11,17-dihydroxy-16-methylandrosta-1,4-dien-3-one

  • Molecular FormulaC20H27FO3
  • Average mass334.425 Da
  • Monoisotopic mass334.194427 Da
  • ChemSpider ID213136

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(11β,16β,17β)-9-Fluor-11,17-dihydroxy-16-methylandrosta-1,4-dien-3-on [German] [ACD/IUPAC Name]
(11β,16β,17β)-9-Fluoro-11,17-dihydroxy-16-methylandrosta-1,4-dien-3-one [ACD/IUPAC Name]
(11β,16β,17β)-9-Fluoro-11,17-dihydroxy-16-méthylandrosta-1,4-dién-3-one [French] [ACD/IUPAC Name]
Androsta-1,4-dien-3-one, 9-fluoro-11,17-dihydroxy-16-methyl-, (11β,16β,17β)- [ACD/Index Name]

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

NSC53899 [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: 479.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 85.8±6.0 kJ/mol
Flash Point: 244.0±28.7 °C
Index of Refraction: 1.576
Molar Refractivity: 89.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 2.51
ACD/BCF (pH 5.5): 47.19
ACD/KOC (pH 5.5): 549.23
ACD/LogD (pH 7.4): 2.51
ACD/BCF (pH 7.4): 47.19
ACD/KOC (pH 7.4): 549.23
Polar Surface Area: 58 Å2
Polarizability: 35.4±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 269.9±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-010  (Modified Grain method)
    Subcooled liquid VP: 8.63E-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):  93.35
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  237.23 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 :   1.60E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.805E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -8.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.424
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3608
   Biowin2 (Non-Linear Model)     :   0.0059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1212  (months      )
   Biowin4 (Primary Survey Model) :   3.1416  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5384
   Biowin6 (MITI Non-Linear Model):   0.0013
 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):  1.15E-006 Pa (8.63E-009 mm Hg)
  Log Koa (Koawin est  ): 10.424
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61 
       Octanol/air (Koa) model:  0.00652 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.343 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.4062 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.849 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  182.7
      Log Koc:  2.262 

 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 = 1.027 (BCF = 10.64)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.692E+006  hours   (2.788E+005 days)
    Half-Life from Model Lake :   7.3E+007  hours   (3.042E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       0.0555          3.14         1000       
   Water     21.4            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  0.117           1.3e+004     0          
     Persistence Time: 1.58e+003 hr

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