ChemSpider 2D Image | 9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate | C28H39FO6

9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate

  • Molecular FormulaC28H39FO6
  • Average mass490.604 Da
  • Monoisotopic mass490.273071 Da
  • ChemSpider ID22512

More details:






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

3,3-Diméthylbutanoate de 9-fluoro-11,17-dihydroxy-16-méthyl-3,20-dioxoprégna-1,4-dién-21-yle [French] [ACD/IUPAC Name]
9-Fluor-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl-3,3-dimethylbutanoat [German] [ACD/IUPAC Name]
9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl 3,3-dimethylbutanoate [ACD/IUPAC Name]
Butanoic acid, 3,3-dimethyl-, 9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
7487-71-0 [RN]
9-fluoro-11β,17,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione 21-(3,3-dimethylbutyrate)
Dexamethason 21-tert-butylacetat

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

Density: 1.2±0.1 g/cm3
Boiling Point: 608.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.7±6.0 kJ/mol
Flash Point: 321.7±31.5 °C
Index of Refraction: 1.557
Molar Refractivity: 128.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.23
ACD/BCF (pH 5.5): 965.30
ACD/KOC (pH 5.5): 4764.54
ACD/LogD (pH 7.4): 4.23
ACD/BCF (pH 7.4): 965.27
ACD/KOC (pH 7.4): 4764.41
Polar Surface Area: 101 Å2
Polarizability: 50.9±0.5 10-24cm3
Surface Tension: 49.4±5.0 dyne/cm
Molar Volume: 398.9±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  549.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  235.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-015  (Modified Grain method)
    Subcooled liquid VP: 1.55E-012 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):  0.1696
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.08462 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 :   2.40E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.136E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -9.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0591
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3096  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6867  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5969
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2825
 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):  2.07E-010 Pa (1.55E-012 mm Hg)
  Log Koa (Koawin est  ): 13.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E+004 
       Octanol/air (Koa) model:  5.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8880 E-12 cm3/molecule-sec
      Half-Life =     0.155 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.863 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    :  194.9
      Log Koc:  2.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.323E-002  L/mol-sec
  Kb Half-Life at pH 8:     126.877  days   
  Kb Half-Life at pH 7:       3.474  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.623 (BCF = 419.8)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.404E+007  hours   (2.251E+006 days)
    Half-Life from Model Lake : 5.895E+008  hours   (2.456E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  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       0.0253          3.16         1000       
   Water     5.64            4.32e+003    1000       
   Soil      88.8            8.64e+003    1000       
   Sediment  5.51            3.89e+004    0          
     Persistence Time: 5.08e+003 hr




                    

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