ChemSpider 2D Image | Halocortolone | C22H27ClF2O3

Halocortolone

  • Molecular FormulaC22H27ClF2O3
  • Average mass412.898 Da
  • Monoisotopic mass412.161682 Da
  • ChemSpider ID16736630
  • defined stereocentres - 8 of 9 defined stereocentres


More details:






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

(6α,11β,16α,17ξ)-9-Chlor-6,11-difluor-21-hydroxy-16-methylpregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
(6α,11β,16α,17ξ)-9-Chloro-6,11-difluoro-21-hydroxy-16-methylpregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
(6α,11β,16α,17ξ)-9-Chloro-6,11-difluoro-21-hydroxy-16-méthylprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
24320-27-2 [RN]
Halocortolone [INN]
Pregna-1,4-diene-3,20-dione, 9-chloro-6,11-difluoro-21-hydroxy-16-methyl-, (6α,11β,16α,17ξ)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 529.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 92.5±6.0 kJ/mol
Flash Point: 274.0±30.1 °C
Index of Refraction: 1.554
Molar Refractivity: 102.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.96
ACD/LogD (pH 5.5): 3.37
ACD/BCF (pH 5.5): 213.55
ACD/KOC (pH 5.5): 1618.30
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 213.55
ACD/KOC (pH 7.4): 1618.29
Polar Surface Area: 54 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 45.2±5.0 dyne/cm
Molar Volume: 318.6±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.41E-011  (Modified Grain method)
    Subcooled liquid VP: 3.68E-009 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):  13.21
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28009 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 :   8.79E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.636E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -6.444  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0602
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5922  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7761  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3221
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3889
 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):  4.91E-007 Pa (3.68E-009 mm Hg)
  Log Koa (Koawin est  ): 9.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11 
       Octanol/air (Koa) model:  0.00127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.0923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.9347 E-12 cm3/molecule-sec
      Half-Life =     0.206 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.471 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3327
      Log Koc:  3.522 

 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 = 1.820 (BCF = 66.09)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  8.79E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.354E+005  hours   (5640 days)
    Half-Life from Model Lake : 1.477E+006  hours   (6.153E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.0359          4            1000       
   Water     7.74            4.32e+003    1000       
   Soil      91.8            8.64e+003    1000       
   Sediment  0.445           3.89e+004    0          
     Persistence Time: 4.36e+003 hr




                    

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