ChemSpider 2D Image | (16alpha)-16-Ethyl-21-fluoro-19-norpregn-4-ene-3,20-dione | C22H31FO2

(16α)-16-Ethyl-21-fluoro-19-norpregn-4-ene-3,20-dione

  • Molecular FormulaC22H31FO2
  • Average mass346.479 Da
  • Monoisotopic mass346.230804 Da
  • ChemSpider ID19987271

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(16α)-16-Ethyl-21-fluor-19-norpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(16α)-16-Ethyl-21-fluoro-19-norpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(16α)-16-Éthyl-21-fluoro-19-norprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
19-Norpregn-4-ene-3,20-dione, 16-ethyl-21-fluoro-, (16α)-
Estr-4-en-3-one, 16-ethyl-17-(2-fluoroacetyl)-, (16α,17β)- [ACD/Index Name]
25908-76-3 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 478.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 179.7±22.9 °C
Index of Refraction: 1.527
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 970.55
ACD/KOC (pH 5.5): 4783.09
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 970.55
ACD/KOC (pH 7.4): 4783.09
Polar Surface Area: 34 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 39.8±5.0 dyne/cm
Molar Volume: 310.9±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) =  4.06
    Log Kow (Exper. database match) =  4.66
       Exper. Ref:  BioByte (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  411.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.13E-007  (Modified Grain method)
    Subcooled liquid VP: 1.06E-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):  0.6817
       log Kow used: 4.66 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.7159 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 :   1.71E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.431E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (exp database)
  Log Kaw used:  -5.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.815
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4123
   Biowin2 (Non-Linear Model)     :   0.0106
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1764  (months      )
   Biowin4 (Primary Survey Model) :   3.1500  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3204
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0660
 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):  0.00141 Pa (1.06E-005 mm Hg)
  Log Koa (Koawin est  ): 9.815
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00212 
       Octanol/air (Koa) model:  0.0016 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0712 
       Mackay model           :  0.145 
       Octanol/air (Koa) model:  0.114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 112.5938 E-12 cm3/molecule-sec
      Half-Life =     0.095 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.140 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   Fraction sorbed to airborne particulates (phi): 0.108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.188E+004
      Log Koc:  4.504 

 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 = 2.888 (BCF = 773)
       log Kow used: 4.66 (expkow database)

 Volatilization from Water:
    Henry LC:  1.71E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6375  hours   (265.6 days)
    Half-Life from Model Lake :  6.97E+004  hours   (2904 days)

 Removal In Wastewater Treatment:
    Total removal:              64.11  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0334          1.41         1000       
   Water     10.9            1.44e+003    1000       
   Soil      73.5            2.88e+003    1000       
   Sediment  15.6            1.3e+004     0          
     Persistence Time: 1.93e+003 hr

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