ChemSpider 2D Image | Dexamethasone 21-(4-Pyridinecarboxylate) | C28H32FNO6

Dexamethasone 21-(4-Pyridinecarboxylate)

  • Molecular FormulaC28H32FNO6
  • Average mass497.555 Da
  • Monoisotopic mass497.221375 Da
  • ChemSpider ID15881

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

Dexamethasone 21-(4-Pyridinecarboxylate)
(11β,16α)-9-Fluor-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl-isonicotinat [German] [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl isonicotinate [ACD/IUPAC Name]
(11β,16α)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl pyridine-4-carboxylate
218-866-5 [EINECS]
2265-64-7 [RN]
4-Pyridinecarboxylic acid, (11β,16α)-9-fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl ester [ACD/Index Name]
8LGC0BOA71
9-Fluoro-11b,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione 21-(4-Pyridinecarboxylate)
Auxisone [Trade name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HE 111 [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: 676.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.3±3.0 kJ/mol
Flash Point: 362.6±31.5 °C
Index of Refraction: 1.608
Molar Refractivity: 127.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.02
ACD/BCF (pH 5.5): 116.42
ACD/KOC (pH 5.5): 1047.61
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 116.67
ACD/KOC (pH 7.4): 1049.85
Polar Surface Area: 114 Å2
Polarizability: 50.6±0.5 10-24cm3
Surface Tension: 60.6±5.0 dyne/cm
Molar Volume: 369.2±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-016  (Modified Grain method)
    Subcooled liquid VP: 6.13E-014 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):  3.468
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.091 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 :   2.00E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.492E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -13.087  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.817
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0331
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4574
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4762
 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):  8.17E-012 Pa (6.13E-014 mm Hg)
  Log Koa (Koawin est  ): 15.817
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+005 
       Octanol/air (Koa) model:  1.61E+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 =  68.1497 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.883 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    :  578
      Log Koc:  2.762 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.401 (BCF = 25.19)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.53E+011  hours   (2.721E+010 days)
    Half-Life from Model Lake : 7.124E+012  hours   (2.968E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               3.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.84  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       0.0294          3.19         1000       
   Water     11.4            4.32e+003    1000       
   Soil      88.4            8.64e+003    1000       
   Sediment  0.167           3.89e+004    0          
     Persistence Time: 3.71e+003 hr

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