ChemSpider 2D Image | Methyl (6alpha,11beta,16alpha,17alpha)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate | C22H28F2O5

Methyl (6α,11β,16α,17α)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate

  • Molecular FormulaC22H28F2O5
  • Average mass410.452 Da
  • Monoisotopic mass410.190491 Da
  • ChemSpider ID9266023
  • defined stereocentres - 9 of 9 defined stereocentres


More details:






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

(6α,11β,16α,17α)-6,9-Difluoro-11,17-dihydroxy-16-méthyl-3-oxoandrosta-1,4-diène-17-carboxylate de méthyle [French] [ACD/IUPAC Name]
Androsta-1,4-diene-17-carboxylic acid, 6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxo-, methyl ester, (6α,11β,16α,17α)- [ACD/Index Name]
Methyl (6α,11β,16α,17α)-6,9-difluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate [ACD/IUPAC Name]
Methyl-(6α,11β,16α,17α)-6,9-difluor-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-dien-17-carboxylat [German] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 508.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 89.7±6.0 kJ/mol
Flash Point: 261.6±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 100.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.47
ACD/LogD (pH 5.5): 2.06
ACD/BCF (pH 5.5): 21.68
ACD/KOC (pH 5.5): 314.79
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 21.68
ACD/KOC (pH 7.4): 314.78
Polar Surface Area: 84 Å2
Polarizability: 39.9±0.5 10-24cm3
Surface Tension: 49.3±5.0 dyne/cm
Molar Volume: 310.5±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-011  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  110.5
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  206.11 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 :   3.23E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.083E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -6.879  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1562
   Biowin2 (Non-Linear Model)     :   0.0069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9780  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5605
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2898
 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):  8.96E-008 Pa (6.72E-010 mm Hg)
  Log Koa (Koawin est  ): 8.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.5 
       Octanol/air (Koa) model:  7.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00602 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.5782 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.229 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  137.8
      Log Koc:  2.139 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.368E-002  L/mol-sec
  Kb Half-Life at pH 8:     149.445  days   
  Kb Half-Life at pH 7:       4.092  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.542 (BCF = 3.485)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.23E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.672E+005  hours   (1.53E+004 days)
    Half-Life from Model Lake : 4.006E+006  hours   (1.669E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.105           3.68         1000       
   Water     39.4            4.32e+003    1000       
   Soil      60.4            8.64e+003    1000       
   Sediment  0.11            3.89e+004    0          
     Persistence Time: 1.4e+003 hr




                    

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