ChemSpider 2D Image | (8xi,9xi,14xi)-4-Fluoroandrost-4-ene-3,17-dione | C19H25FO2

(8ξ,9ξ,14ξ)-4-Fluoroandrost-4-ene-3,17-dione

  • Molecular FormulaC19H25FO2
  • Average mass304.399 Da
  • Monoisotopic mass304.183868 Da
  • ChemSpider ID8555769
  • defined stereocentres - 2 of 5 defined stereocentres


More details:






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

(8ξ,9ξ,14ξ)-4-Fluorandrost-4-en-3,17-dion [German] [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-4-Fluoroandrost-4-ene-3,17-dione [ACD/IUPAC Name]
(8ξ,9ξ,14ξ)-4-Fluoroandrost-4-ène-3,17-dione [French] [ACD/IUPAC Name]
Androst-4-ene-3,17-dione, 4-fluoro-, (8ξ,9ξ,14ξ)- [ACD/Index Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 425.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.0±3.0 kJ/mol
Flash Point: 161.3±22.9 °C
Index of Refraction: 1.538
Molar Refractivity: 81.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.82
ACD/KOC (pH 5.5): 1070.11
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.82
ACD/KOC (pH 7.4): 1070.11
Polar Surface Area: 34 Å2
Polarizability: 32.4±0.5 10-24cm3
Surface Tension: 40.9±5.0 dyne/cm
Molar Volume: 260.8±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) =  2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  386.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-006  (Modified Grain method)
    Subcooled liquid VP: 4.03E-005 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):  45.88
       log Kow used: 2.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.887 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 :   7.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.990E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.81  (KowWin est)
  Log Kaw used:  -5.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2484
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0573  (months      )
   Biowin4 (Primary Survey Model) :   3.0572  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3906
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6171
 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):  0.00537 Pa (4.03E-005 mm Hg)
  Log Koa (Koawin est  ): 8.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000558 
       Octanol/air (Koa) model:  5.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0198 
       Mackay model           :  0.0428 
       Octanol/air (Koa) model:  0.00438 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2499 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.455000 E-17 cm3/molecule-sec
      Half-Life =     2.519 Days (at 7E11 mol/cm3)
      Half-Life =     60.448 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0313 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4421
      Log Koc:  3.645 

 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 = 1.465 (BCF = 29.21)
       log Kow used: 2.81 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.449E+004  hours   (603.8 days)
    Half-Life from Model Lake : 1.582E+005  hours   (6593 days)

 Removal In Wastewater Treatment:
    Total removal:               4.37  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.25  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       0.102           4.47         1000       
   Water     16.1            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  0.26            1.3e+004     0          
     Persistence Time: 1.64e+003 hr




                    

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