ChemSpider 2D Image | Methyl (11beta,16alpha,20S)-20-acetoxy-9-fluoro-11,17-dihydroxy-16-methyl-3-oxopregna-1,4-dien-21-oate | C25H33FO7

Methyl (11β,16α,20S)-20-acetoxy-9-fluoro-11,17-dihydroxy-16-methyl-3-oxopregna-1,4-dien-21-oate

  • Molecular FormulaC25H33FO7
  • Average mass464.524 Da
  • Monoisotopic mass464.221039 Da
  • ChemSpider ID8703508

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(11β,16α,20S)-20-Acétoxy-9-fluoro-11,17-dihydroxy-16-méthyl-3-oxoprégna-1,4-dién-21-oate de méthyle [French] [ACD/IUPAC Name]
Methyl (11β,16α,20S)-20-acetoxy-9-fluoro-11,17-dihydroxy-16-methyl-3-oxopregna-1,4-dien-21-oate [ACD/IUPAC Name]
Methyl-(11β,16α,20S)-20-acetoxy-9-fluor-11,17-dihydroxy-16-methyl-3-oxopregna-1,4-dien-21-oat [German] [ACD/IUPAC Name]
Pregna-1,4-dien-21-oic acid, 20-(acetyloxy)-9-fluoro-11,17-dihydroxy-16-methyl-3-oxo-, methyl ester, (11β,16α,20S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 587.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.7 mmHg at 25°C
Enthalpy of Vaporization: 100.7±6.0 kJ/mol
Flash Point: 309.0±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 116.2±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.65
ACD/BCF (pH 5.5): 60.92
ACD/KOC (pH 5.5): 659.37
ACD/LogD (pH 7.4): 2.65
ACD/BCF (pH 7.4): 60.92
ACD/KOC (pH 7.4): 659.36
Polar Surface Area: 110 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 52.3±5.0 dyne/cm
Molar Volume: 356.7±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) =  1.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-013  (Modified Grain method)
    Subcooled liquid VP: 3.82E-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):  42.25
       log Kow used: 1.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  281.5 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 :   8.51E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.165E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.70  (KowWin est)
  Log Kaw used:  -12.459  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.159
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3046
   Biowin2 (Non-Linear Model)     :   0.1602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7420  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1289  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6830
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5228
 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):  5.09E-009 Pa (3.82E-011 mm Hg)
  Log Koa (Koawin est  ): 14.159
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  589 
       Octanol/air (Koa) model:  35.4 
   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 =  70.6728 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.816 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    :  68.77
      Log Koc:  1.837 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.840E-003  L/mol-sec
  Kb Half-Life at pH 8:       7.734  years  
  Kb Half-Life at pH 7:      77.339  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.612 (BCF = 4.095)
       log Kow used: 1.70 (estimated)

 Volatilization from Water:
    Henry LC:  8.51E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.483E+011  hours   (6.179E+009 days)
    Half-Life from Model Lake : 1.618E+012  hours   (6.74E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.95  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       0.00159         3.09         1000       
   Water     32              4.32e+003    1000       
   Soil      67.9            8.64e+003    1000       
   Sediment  0.0959          3.89e+004    0          
     Persistence Time: 2.33e+003 hr

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