ChemSpider 2D Image | Halometasone | C22H27ClF2O5

Halometasone

  • Molecular FormulaC22H27ClF2O5
  • Average mass444.897 Da
  • Monoisotopic mass444.151520 Da
  • ChemSpider ID8022046
  • defined stereocentres - 9 of 9 defined stereocentres


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Featured data source



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

(6a,11b,16a)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione
(6α,11β,16α)-2-Chlor-6,9-difluor-11,17,21-trihydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,11β,16α)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,11β,16α)-2-Chloro-6,9-difluoro-11,17,21-trihydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
256-664-9 [EINECS]
2-Chlor-6α,9-difluor-11β,17,21-trihydroxy-16α-methyl-1,4-pregnadien-3,20-dion
2-Chloro-6a,9-difluoro-11b,17,21-trihydroxy-16a-methylpregna-1,4-diene-3,20-dione
2-Chloro-6α,9-difluoro-11β,17,21-trihydroxy-16α-methylpregna-1,4-diene-3,20-dione
2-CHLOROFLUMETHASONE
4647
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 600.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 102.6±6.0 kJ/mol
Flash Point: 317.0±31.5 °C
Index of Refraction: 1.586
Molar Refractivity: 104.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.10
ACD/KOC (pH 5.5): 497.55
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.10
ACD/KOC (pH 7.4): 497.53
Polar Surface Area: 95 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 55.7±5.0 dyne/cm
Molar Volume: 312.9±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) =  2.08
    Log Kow (Exper. database match) =  2.58
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.68E-014  (Modified Grain method)
    MP  (exp database):  221 dec deg C
    Subcooled liquid VP: 3.33E-012 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):  10.05
       log Kow used: 2.58 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5818 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.561E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (exp database)
  Log Kaw used:  -5.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.960
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0197
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4693  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7059  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4370
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5563
 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):  4.44E-010 Pa (3.33E-012 mm Hg)
  Log Koa (Koawin est  ): 7.960
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76E+003 
       Octanol/air (Koa) model:  2.24E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.00179 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2122 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.162525 E-17 cm3/molecule-sec
      Half-Life =     0.986 Days (at 7E11 mol/cm3)
      Half-Life =     23.659 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    :  262.3
      Log Koc:  2.419 

 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 = 1.287 (BCF = 19.35)
       log Kow used: 2.58 (expkow database)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.211E+004  hours   (504.6 days)
    Half-Life from Model Lake : 1.323E+005  hours   (5512 days)

 Removal In Wastewater Treatment:
    Total removal:               3.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0554          3.89         1000       
   Water     14.5            4.32e+003    1000       
   Soil      85.3            8.64e+003    1000       
   Sediment  0.154           3.89e+004    0          
     Persistence Time: 2.94e+003 hr




                    

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