ChemSpider 2D Image | (9xi,17xi)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-20-thioxopregna-1,4-dien-17-yl acetate | C24H30F2O4S

(9ξ,17ξ)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-20-thioxopregna-1,4-dien-17-yl acetate

  • Molecular FormulaC24H30F2O4S
  • Average mass452.554 Da
  • Monoisotopic mass452.183289 Da
  • ChemSpider ID115448

  • defined stereocentres - 4 of 9 defined stereocentres

More details:

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

(9ξ,17ξ)-6,9-Difluor-11-hydroxy-16-methyl-3-oxo-20-thioxopregna-1,4-dien-17-yl-acetat [German] [ACD/IUPAC Name]
(9ξ,17ξ)-6,9-Difluoro-11-hydroxy-16-methyl-3-oxo-20-thioxopregna-1,4-dien-17-yl acetate [ACD/IUPAC Name]
Acétate de (9ξ,17ξ)-6,9-difluoro-11-hydroxy-16-méthyl-3-oxo-20-thioxoprégna-1,4-dién-17-yle [French] [ACD/IUPAC Name]
Pregna-1,4-dien-3-one, 17-(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-20-thioxo-, (9ξ,17ξ)- [ACD/Index Name]
125709-03-7 [RN]

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

RS 21314 [DBID]
RS-21314 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 544.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.6±6.0 kJ/mol
Flash Point: 283.0±32.9 °C
Index of Refraction: 1.572
Molar Refractivity: 115.4±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 3.30
ACD/BCF (pH 5.5): 190.07
ACD/KOC (pH 5.5): 1488.85
ACD/LogD (pH 7.4): 3.30
ACD/BCF (pH 7.4): 190.07
ACD/KOC (pH 7.4): 1488.84
Polar Surface Area: 96 Å2
Polarizability: 45.7±0.5 10-24cm3
Surface Tension: 50.2±5.0 dyne/cm
Molar Volume: 350.4±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-012  (Modified Grain method)
    Subcooled liquid VP: 2.66E-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):  20.42
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7164 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.369E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -9.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1361
   Biowin2 (Non-Linear Model)     :   0.0038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6283  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9172  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4356
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3693
 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):  3.55E-008 Pa (2.66E-010 mm Hg)
  Log Koa (Koawin est  ): 11.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  84.6 
       Octanol/air (Koa) model:  0.0371 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.748 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5052 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.399 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    :  1060
      Log Koc:  3.026 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.548E-002  L/mol-sec
  Kb Half-Life at pH 8:      84.020  days   
  Kb Half-Life at pH 7:       2.300  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.965 (BCF = 9.232)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.323E+007  hours   (2.218E+006 days)
    Half-Life from Model Lake : 5.807E+008  hours   (2.419E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  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       0.0607          3.9          1000       
   Water     22.5            4.32e+003    1000       
   Soil      77.3            8.64e+003    1000       
   Sediment  0.113           3.89e+004    0          
     Persistence Time: 2.29e+003 hr

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