ChemSpider 2D Image | (4alpha,5beta)-4-Fluoro-5-methyl-19-norcholest-9-en-3-one | C27H43FO

(4α,5β)-4-Fluoro-5-methyl-19-norcholest-9-en-3-one

  • Molecular FormulaC27H43FO
  • Average mass402.628 Da
  • Monoisotopic mass402.329803 Da
  • ChemSpider ID8222275

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(4α,5β)-4-Fluor-5-methyl-19-norcholest-9-en-3-on [German] [ACD/IUPAC Name]
(4α,5β)-4-Fluoro-5-methyl-19-norcholest-9-en-3-one [ACD/IUPAC Name]
(4α,5β)-4-Fluoro-5-méthyl-19-norcholest-9-én-3-one [French] [ACD/IUPAC Name]
Estr-9-en-3-one, 17-[(1R)-1,5-dimethylhexyl]-4-fluoro-5-methyl-, (4α,5β,17β)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 478.0±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 307.3±15.6 °C
Index of Refraction: 1.511
Molar Refractivity: 118.5±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 9.16
ACD/LogD (pH 5.5): 7.94
ACD/BCF (pH 5.5): 633418.94
ACD/KOC (pH 5.5): 494789.88
ACD/LogD (pH 7.4): 7.94
ACD/BCF (pH 7.4): 633418.94
ACD/KOC (pH 7.4): 494789.88
Polar Surface Area: 17 Å2
Polarizability: 47.0±0.5 10-24cm3
Surface Tension: 36.1±5.0 dyne/cm
Molar Volume: 395.1±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) =  8.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  165.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.47E-007  (Modified Grain method)
    Subcooled liquid VP: 4.1E-006 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):  0.0002795
       log Kow used: 8.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.002516 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.786E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.22  (KowWin est)
  Log Kaw used:  -0.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.996
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1948
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8627  (months      )
   Biowin4 (Primary Survey Model) :   2.9377  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0412
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6782
 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):  0.000547 Pa (4.1E-006 mm Hg)
  Log Koa (Koawin est  ): 8.996
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00549 
       Octanol/air (Koa) model:  0.000243 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.165 
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  0.0191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 139.8218 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.918 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 0.235 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.469E+006
      Log Koc:  6.650 

 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 = 3.133 (BCF = 1358)
       log Kow used: 8.22 (estimated)

 Volatilization from Water:
    Henry LC:  0.0041 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.334  hours
    Half-Life from Model Lake :      193.7  hours   (8.072 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00448         0.436        1000       
   Water     1.4             1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.66e+003 hr

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