ChemSpider 2D Image | 18-hydroxycortisone | C21H28O6

18-hydroxycortisone

  • Molecular FormulaC21H28O6
  • Average mass376.443 Da
  • Monoisotopic mass376.188599 Da
  • ChemSpider ID112076

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17,18,21-Trihydroxy-4-pregnene-3,11,20-trione
17,18,21-Trihydroxypregn-4-en-3,11,20-trion [German] [ACD/IUPAC Name]
17,18,21-Trihydroxypregn-4-ene-3,11,20-trione [ACD/IUPAC Name]
17,18,21-Trihydroxyprégn-4-ène-3,11,20-trione [French] [ACD/IUPAC Name]
18-hydroxycortisone
96737-55-2 [RN]
Pregn-4-ene-3,11,20-trione, 17,18,21-trihydroxy- [ACD/Index Name]
(8S,9S,10R,13S,14S,17R)-17-glycoloyl-17-hydroxy-10-methyl-13-methylol-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-quinone
(8S,9S,10R,13S,14S,17R)-17-hydroxy-13-(hydroxymethyl)-17-(2-hydroxy-1-oxoethyl)-10-methyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
(8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

317DX693HK [DBID]
UNII:317DX693HK [DBID]
UNII-317DX693HK [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 618.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.1 mmHg at 25°C
Enthalpy of Vaporization: 105.1±6.0 kJ/mol
Flash Point: 341.6±28.0 °C
Index of Refraction: 1.606
Molar Refractivity: 95.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.39
ACD/LogD (pH 5.5): 0.56
ACD/BCF (pH 5.5): 1.57
ACD/KOC (pH 5.5): 48.15
ACD/LogD (pH 7.4): 0.56
ACD/BCF (pH 7.4): 1.57
ACD/KOC (pH 7.4): 48.15
Polar Surface Area: 112 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 64.4±5.0 dyne/cm
Molar Volume: 277.6±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  543.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-015  (Modified Grain method)
    Subcooled liquid VP: 6.71E-013 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):  2178
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8172.6 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 :   2.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.756E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -9.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.386
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3545
   Biowin2 (Non-Linear Model)     :   0.0013
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9834  (months      )
   Biowin4 (Primary Survey Model) :   3.0365  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7514
   Biowin6 (MITI Non-Linear Model):   0.3864
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8996
 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):  8.95E-011 Pa (6.71E-013 mm Hg)
  Log Koa (Koawin est  ): 9.386
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E+004 
       Octanol/air (Koa) model:  0.000597 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0456 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.7655 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.128 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    :  72.24
      Log Koc:  1.859 

 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: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.164E+007  hours   (2.151E+006 days)
    Half-Life from Model Lake : 5.633E+008  hours   (2.347E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.116           2.06         1000       
   Water     53.8            1.44e+003    1000       
   Soil      46              2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 764 hr

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