ChemSpider 2D Image | (6alpha,9beta,11beta,16beta)-6-Fluoro-17,21-dihydroxy-16-methyl-9,11-epoxypregna-1,4-diene-3,20-dione | C22H27FO5

(6α,9β,11β,16β)-6-Fluoro-17,21-dihydroxy-16-methyl-9,11-epoxypregna-1,4-diene-3,20-dione

  • Molecular FormulaC22H27FO5
  • Average mass390.445 Da
  • Monoisotopic mass390.184265 Da
  • ChemSpider ID18541023

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(6α,9β,11β,16β)-6-Fluor-17,21-dihydroxy-16-methyl-9,11-epoxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,9β,11β,16β)-6-Fluoro-17,21-dihydroxy-16-methyl-9,11-epoxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,9β,11β,16β)-6-Fluoro-17,21-dihydroxy-16-méthyl-9,11-époxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
280-010-1 [EINECS]
82662-44-0 [RN]
Pregna-1,4-diene-3,20-dione, 9,11-epoxy-6-fluoro-17,21-dihydroxy-16-methyl-, (6α,9β,11β,16β)- [ACD/Index Name]
9β,11β-epoxy-6α-fluoro-17,21-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione

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

Density: 1.4±0.1 g/cm3
Boiling Point: 566.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.7±6.0 kJ/mol
Flash Point: 296.5±30.1 °C
Index of Refraction: 1.602
Molar Refractivity: 98.4±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.35
ACD/KOC (pH 5.5): 185.36
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.35
ACD/KOC (pH 7.4): 185.36
Polar Surface Area: 87 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 55.9±5.0 dyne/cm
Molar Volume: 286.8±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  483.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-012  (Modified Grain method)
    Subcooled liquid VP: 1.96E-010 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):  29.66
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.47215 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.209E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -7.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3490
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5942  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7459  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4271
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0052
 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):  2.61E-008 Pa (1.96E-010 mm Hg)
  Log Koa (Koawin est  ): 9.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  115 
       Octanol/air (Koa) model:  0.000673 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0511 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9699 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.140 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.312500 E-17 cm3/molecule-sec
      Half-Life =     0.873 Days (at 7E11 mol/cm3)
      Half-Life =     20.955 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  8.534E-003  L/mol-sec
  Ka Half-Life at pH 7:      25.736  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.169 (BCF = 14.76)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.821E+005  hours   (2.009E+004 days)
    Half-Life from Model Lake : 5.259E+006  hours   (2.191E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       0.0527          3.56         1000       
   Water     16.8            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  0.133           3.89e+004    0          
     Persistence Time: 2.7e+003 hr

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