ChemSpider 2D Image | Desoximetasone | C22H29FO4

Desoximetasone

  • Molecular FormulaC22H29FO4
  • Average mass376.462 Da
  • Monoisotopic mass376.204987 Da
  • ChemSpider ID4470604
  • defined stereocentres - 8 of 8 defined stereocentres


More details:



Featured data source



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

(11β,16α)-9-Fluor-11,21-dihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,21-dihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(11β,16α)-9-Fluoro-11,21-dihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
382-67-2 [RN]
4E07GXB7AU
9-Fluoro-11β,21-dihydroxy-16α-methylpregna-1,4-diene-3,20-dione
9-Fluoro-11-β,21-dihydroxy-16-α-methylpregna-1,4-diene-3,20-dione
desoximetasona [INN_es]
Desoximetasone [USP] [Wiki]
desoximetasone [INN_en]
More...

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

2467 [DBID]
D03697 [DBID]
D6038_SIGMA [DBID]
MLS000028654 [DBID]
SMR000058856 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      D07AC03 Wikidata Q385370
      D07XC02 Wikidata Q385370
      P261; P262 Biosynth Q-200939
    • Chemical Class:

      Dexamethasone in which the hydroxy group at the 17<stereo>alpha</stereo> position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammator y and anti-pruritic in the treatment of various skin disorders, including skin allergies and psoriasis. ChEBI CHEBI:691037
      Dexamethasone in which the hydroxy group at the 17alpha position is substituted by hydrogen. A synthetic corticosteroid with glucocorticoid activity, it is used as an anti-inflammator; y and anti-prur itic in the treatment of various skin disorders, including skin allergies and psoriasis. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:691037
    • Bio Activity:

      Desoximetasone(Topicort) is a medication belonging to the family of medications known as topical corticosteroids; is used for the relief of various skin conditions, including rashes. MedChem Express
      Desoximetasone(Topicort) is a medication belonging to the family of medications known as topical corticosteroids; is used for the relief of various skin conditions, including rashes.; IC50 value:; Tar get: ; When using desoximetasone, some of the medication may be absorbed through the skin and into the bloodstream. MedChem Express HY-17570
      Desoximetasone(Topicort) is a medication belonging to the family of medications known as topical corticosteroids; is used for the relief of various skin conditions, including rashes.;IC50 value:;Target: When using desoximetasone, some of the medication may be absorbed through the skin and into the bloodstream. Too much absorption can lead to unwanted side effects elsewhere in the body. To keep this problem to a minimum, avoid using large amounts of desoximetasone over large areas, do not use it for extended periods of time, and do not cover it with airtight dressings such as plastic wrap or adhesive bandages unless specifically told to by your doctor.[1] Children may absorb more medication than adults do. Desoximetasone is for use only on the skin and should be kept out of the eyes. MedChem Express HY-17570
      Others MedChem Express HY-17570

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

Density: 1.3±0.1 g/cm3
Boiling Point: 532.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.9±6.0 kJ/mol
Flash Point: 275.7±30.1 °C
Index of Refraction: 1.574
Molar Refractivity: 98.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 2.30
ACD/BCF (pH 5.5): 33.09
ACD/KOC (pH 5.5): 425.98
ACD/LogD (pH 7.4): 2.30
ACD/BCF (pH 7.4): 33.09
ACD/KOC (pH 7.4): 425.97
Polar Surface Area: 75 Å2
Polarizability: 39.1±0.5 10-24cm3
Surface Tension: 50.4±5.0 dyne/cm
Molar Volume: 299.1±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) =  2.09
    Log Kow (Exper. database match) =  2.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.19E-012  (Modified Grain method)
    MP  (exp database):  217 deg C
    Subcooled liquid VP: 2.44E-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):  42.08
       log Kow used: 2.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.802 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.578E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.35  (exp database)
  Log Kaw used:  -7.727  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.077
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3476
   Biowin2 (Non-Linear Model)     :   0.0021
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0058  (months      )
   Biowin4 (Primary Survey Model) :   3.0587  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5805
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4010
 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):  3.25E-008 Pa (2.44E-010 mm Hg)
  Log Koa (Koawin est  ): 10.077
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  92.2 
       Octanol/air (Koa) model:  0.00293 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.7698 E-12 cm3/molecule-sec
      Half-Life =     0.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.814 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    :  60.86
      Log Koc:  1.784 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.109 (BCF = 12.87)
       log Kow used: 2.35 (expkow database)

 Volatilization from Water:
    Henry LC:  4.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.475E+006  hours   (1.031E+005 days)
    Half-Life from Model Lake :   2.7E+007  hours   (1.125E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.73  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.64  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       0.091           3.09         1000       
   Water     21.7            1.44e+003    1000       
   Soil      78.1            2.88e+003    1000       
   Sediment  0.142           1.3e+004     0          
     Persistence Time: 1.38e+003 hr




                    

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