ChemSpider 2D Image | 18-Oxocortisol | C21H28O6

18-Oxocortisol

  • Molecular FormulaC21H28O6
  • Average mass376.443 Da
  • Monoisotopic mass376.188599 Da
  • ChemSpider ID110285

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11β)-11,17,21-Trihydroxy-3,20-dioxopregn-4-en-18-al [ACD/IUPAC Name]
(11β)-11,17,21-Trihydroxy-3,20-dioxopregn-4-en-18-al [German] [ACD/IUPAC Name]
(11β)-11,17,21-Trihydroxy-3,20-dioxoprégn-4-én-18-al [French] [ACD/IUPAC Name]
11b,17,21-Trihydroxy-3,20-dioxo-pregn-4-en-18-al
11β,17α,21-Trihydroxy-3,20-diketo-4-pregnene-18-al
18-Oxocortisol
Pregn-4-en-18-al, 11,17,21-trihydroxy-3,20-dioxo-, (11β)- [ACD/Index Name]
(11b)-11,17,21-Trihydroxy-3,20-dioxopregn-4-en-18-al
(11β,17α)-11,17,18,21-tetrahydroxypregn-4-ene-3,20-dione-18-al
11 β,17 α,21-trihydroxy-3,20-diketo-4-pregnene-18-al
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 606.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.9 mmHg at 25°C
Enthalpy of Vaporization: 103.4±6.0 kJ/mol
Flash Point: 334.6±28.0 °C
Index of Refraction: 1.605
Molar Refractivity: 95.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.87
ACD/LogD (pH 5.5): 0.73
ACD/BCF (pH 5.5): 2.11
ACD/KOC (pH 5.5): 59.38
ACD/LogD (pH 7.4): 0.73
ACD/BCF (pH 7.4): 2.11
ACD/KOC (pH 7.4): 59.38
Polar Surface Area: 112 Å2
Polarizability: 38.0±0.5 10-24cm3
Surface Tension: 64.3±5.0 dyne/cm
Molar Volume: 278.4±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) =  0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  533.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.82E-015  (Modified Grain method)
    Subcooled liquid VP: 1.5E-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):  3342
       log Kow used: 0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9342.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.01E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.455E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.13  (KowWin est)
  Log Kaw used:  -8.785  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.915
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.7317
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0282  (months      )
   Biowin4 (Primary Survey Model) :   3.2554  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0081
   Biowin6 (MITI Non-Linear Model):   0.7087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3717
 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):  2E-010 Pa (1.5E-012 mm Hg)
  Log Koa (Koawin est  ): 8.915
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E+004 
       Octanol/air (Koa) model:  0.000202 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0159 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.9836 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.898 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.13 (estimated)

 Volatilization from Water:
    Henry LC:  4.01E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.833E+007  hours   (1.18E+006 days)
    Half-Life from Model Lake :  3.09E+008  hours   (1.288E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0976          1.67         1000       
   Water     54.5            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 751 hr

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