ChemSpider 2D Image | (6alpha,8xi,11beta,16beta)-6,9-Difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate | C26H32F2O7

(6α,8ξ,11β,16β)-6,9-Difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate

  • Molecular FormulaC26H32F2O7
  • Average mass494.525 Da
  • Monoisotopic mass494.211609 Da
  • ChemSpider ID8521087
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(6α,8ξ,11β,16β)-6,9-Difluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17,21-diyl-diacetat [German] [ACD/IUPAC Name]
(6α,8ξ,11β,16β)-6,9-Difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-diene-17,21-diyl diacetate [ACD/IUPAC Name]
Diacétate de (6α,8ξ,11β,16β)-6,9-difluoro-11-hydroxy-16-méthyl-3,20-dioxoprégna-1,4-diène-17,21-diyle [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 17,21-bis(acetyloxy)-6,9-difluoro-11-hydroxy-16-methyl-, (6α,8ξ,11β,16β)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 585.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.3±6.0 kJ/mol
Flash Point: 307.6±30.1 °C
Index of Refraction: 1.546
Molar Refractivity: 119.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.10
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.66
ACD/KOC (pH 5.5): 813.27
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.66
ACD/KOC (pH 7.4): 813.26
Polar Surface Area: 107 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 48.7±5.0 dyne/cm
Molar Volume: 377.3±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-013  (Modified Grain method)
    Subcooled liquid VP: 8.64E-011 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):  16.86
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.975 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 :   1.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.929E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -13.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.708
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2971
   Biowin2 (Non-Linear Model)     :   0.0734
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6533  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0634  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8216
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5634
 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):  1.15E-008 Pa (8.64E-011 mm Hg)
  Log Koa (Koawin est  ): 15.708
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  260 
       Octanol/air (Koa) model:  1.25E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5785 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.191 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    :  376.8
      Log Koc:  2.576 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.093E+000  L/mol-sec
  Kb Half-Life at pH 8:       3.833  days   
  Kb Half-Life at pH 7:      38.327  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.259 (BCF = 18.17)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.843E+011  hours   (3.268E+010 days)
    Half-Life from Model Lake : 8.556E+012  hours   (3.565E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       6.85e-005       3.62         1000       
   Water     11.6            4.32e+003    1000       
   Soil      88.3            8.64e+003    1000       
   Sediment  0.114           3.89e+004    0          
     Persistence Time: 4.86e+003 hr




                    

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