ChemSpider 2D Image | Halobetasol Propionate | C25H31ClF2O5

Halobetasol Propionate

  • Molecular FormulaC25H31ClF2O5
  • Average mass484.960 Da
  • Monoisotopic mass484.182800 Da
  • ChemSpider ID5293389

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(6a,11b,16b)-21-Chloro-6,9-difluoro-11-hydroxy-16-methyl-17-(1-oxopropoxy)pregna-1,4-diene-3,20-dione
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(Chloracetyl)-6,9-difluor-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-ylpropanoat
(6S,8S,9R,10S,11S,13S,14S,16S,17R)-17-(chloroacetyl)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-6,7,8,9,10,11,12,13,14,15,16,17-dodecahydro-3H-cyclopenta[a]phenanthren-17-yl propanoate
(6α,11β,16β)-21-Chlor-6,9-difluor-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-ylpropionat [German] [ACD/IUPAC Name]
(6α,11β,16β)-21-chloro-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propanoate
(6α,11β,16β)-21-Chloro-6,9-difluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-17-yl propionate [ACD/IUPAC Name]
21-Chloro-6a,9-difluoro-11b,17-dihydroxy-16b-methylpregna-1,4-diene-3,20-dione 17-Propionate
21-Chloro-6α,9-difluoro-11β,17-dihydroxy-16β-methylpregna-1,4-diene-3,20-dione 17-propionate
66852-54-8 [RN]
Halobetasol Propionate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

91A0K1TY3Z [DBID]
BMY 30056 [DBID]
CGP 14458 [DBID]
BMY-30056 [DBID]
CGP-14458 [DBID]
UNII:91A0K1TY3Z [DBID]
UNII-91A0K1TY3Z [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: 570.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.3±6.0 kJ/mol
Flash Point: 298.9±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 117.8±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.73
ACD/LogD (pH 5.5): 3.34
ACD/BCF (pH 5.5): 202.29
ACD/KOC (pH 5.5): 1556.77
ACD/LogD (pH 7.4): 3.34
ACD/BCF (pH 7.4): 202.29
ACD/KOC (pH 7.4): 1556.76
Polar Surface Area: 81 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 369.6±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-013  (Modified Grain method)
    Subcooled liquid VP: 4.24E-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):  10.66
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.025 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 :   4.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.957E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -11.725  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0161
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3610  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7476  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5565
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6443
 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):  5.65E-009 Pa (4.24E-011 mm Hg)
  Log Koa (Koawin est  ): 14.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  531 
       Octanol/air (Koa) model:  92.3 
   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 =  58.0963 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.209 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    :  2819
      Log Koc:  3.450 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.059E-002  L/mol-sec
  Kb Half-Life at pH 8:      99.536  days   
  Kb Half-Life at pH 7:       2.725  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.494 (BCF = 31.18)
       log Kow used: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.797E+010  hours   (1.165E+009 days)
    Half-Life from Model Lake : 3.051E+011  hours   (1.271E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.00297         3.65         1000       
   Water     8.18            4.32e+003    1000       
   Soil      91.7            8.64e+003    1000       
   Sediment  0.159           3.89e+004    0          
     Persistence Time: 5.73e+003 hr

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