ChemSpider 2D Image | flugestone | C21H29FO4

flugestone

  • Molecular FormulaC21H29FO4
  • Average mass364.451 Da
  • Monoisotopic mass364.204987 Da
  • ChemSpider ID223326
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-9-Fluor-11,17-dihydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(11β)-9-Fluoro-11,17-dihydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(11β)-9-Fluoro-11,17-dihydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
1985
206-412-9 [EINECS]
337-03-1 [RN]
flugestona [Spanish] [INN]
flugestone [INN]
flugestone [French] [INN]
flugestonum [Latin] [INN]
More...

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

NSC79327 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 522.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 91.6±6.0 kJ/mol
Flash Point: 269.8±30.1 °C
Index of Refraction: 1.566
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.38
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 17.90
ACD/KOC (pH 5.5): 274.41
ACD/LogD (pH 7.4): 1.95
ACD/BCF (pH 7.4): 17.90
ACD/KOC (pH 7.4): 274.40
Polar Surface Area: 75 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 288.8±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  191.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.64E-011  (Modified Grain method)
    Subcooled liquid VP: 1.49E-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):  132.4
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  245.82 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 :   7.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.562E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -7.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.371
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0107
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6603  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7932  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4952
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1858
 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):  1.99E-007 Pa (1.49E-009 mm Hg)
  Log Koa (Koawin est  ): 9.371
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.1 
       Octanol/air (Koa) model:  0.000577 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.6125 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.215 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.68
      Log Koc:  1.472 

 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 = 0.727 (BCF = 5.332)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+006  hours   (6.319E+004 days)
    Half-Life from Model Lake : 1.654E+007  hours   (6.894E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       0.0576          2.21         1000       
   Water     32.5            4.32e+003    1000       
   Soil      67.4            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 1.62e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form