ChemSpider 2D Image | 21-Fluoroprogesterone | C21H29FO2

21-Fluoroprogesterone

  • Molecular FormulaC21H29FO2
  • Average mass332.452 Da
  • Monoisotopic mass332.215149 Da
  • ChemSpider ID173228

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

21-Fluoropregn-4-ene-3,20-dione [ACD/IUPAC Name]
21-Fluoroprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
21-Fluoroprogesterone
21-Fluorpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
434-18-4 [RN]
Pregn-4-ene-3,20-dione, 21-fluoro- [ACD/Index Name]
Progesterone, 21-fluoro-
Progesterone, 21-fluoro- (6CI)

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

DX31XG2JO0 [DBID]
C14488 [DBID]
NSC 19608 [DBID]
NSC19608 [DBID]
UNII:DX31XG2JO0 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 460.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.1±3.0 kJ/mol
Flash Point: 173.6±22.9 °C
Index of Refraction: 1.532
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 276.54
ACD/KOC (pH 5.5): 1947.20
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 276.54
ACD/KOC (pH 7.4): 1947.20
Polar Surface Area: 34 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 40.4±5.0 dyne/cm
Molar Volume: 293.9±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-006  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  6.559
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.3326 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 :   1.29E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.003E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -5.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2351
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9953  (months      )
   Biowin4 (Primary Survey Model) :   3.0168  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3752
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6251
 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):  0.00304 Pa (2.28E-005 mm Hg)
  Log Koa (Koawin est  ): 8.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000987 
       Octanol/air (Koa) model:  0.00019 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0344 
       Mackay model           :  0.0732 
       Octanol/air (Koa) model:  0.0149 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 104.0516 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.234 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): 0.0538 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.543E+004
      Log Koc:  4.188 

 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 = 2.078 (BCF = 119.5)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8277  hours   (344.9 days)
    Half-Life from Model Lake : 9.045E+004  hours   (3769 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0586          2.24         1000       
   Water     13.8            1.44e+003    1000       
   Soil      84.6            2.88e+003    1000       
   Sediment  1.57            1.3e+004     0          
     Persistence Time: 1.68e+003 hr

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