ChemSpider 2D Image | 6β-HYDROXYCORTISOL | C21H30O6

6β-HYDROXYCORTISOL

  • Molecular FormulaC21H30O6
  • Average mass378.459 Da
  • Monoisotopic mass378.204254 Da
  • ChemSpider ID5254712

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(6β,11β)-6,11,17,21-Tetrahydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(6β,11β)-6,11,17,21-Tetrahydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(6β,11β)-6,11,17,21-Tétrahydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
3078-34-0 [RN]
53-35-0 [RN]
6β-Hydroxycortisol
6β,11β,17α,21-Tetrahydroxypregn-4-en-3,20-dione
6β,17-Dihydroxycorticosterone
6β-hydroxycortisol
6β-HYDROXYCORTISOL
More...

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

MLS000028854 [DBID]
NSC 76163 [DBID]
SMR000058916 [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: 613.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.0 mmHg at 25°C
    Enthalpy of Vaporization: 104.3±6.0 kJ/mol
    Flash Point: 338.6±28.0 °C
    Index of Refraction: 1.612
    Molar Refractivity: 97.1±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 4
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.08
    ACD/KOC (pH 5.5): 36.67
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.08
    ACD/KOC (pH 7.4): 36.67
    Polar Surface Area: 115 Å2
    Polarizability: 38.5±0.5 10-24cm3
    Surface Tension: 65.4±5.0 dyne/cm
    Molar Volume: 279.3±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.28E-015  (Modified Grain method)
    Subcooled liquid VP: 8.79E-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):  3575
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8887.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.11E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.355E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -7.064  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5054
   Biowin2 (Non-Linear Model)     :   0.0061
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1614  (months      )
   Biowin4 (Primary Survey Model) :   3.1853  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7449
   Biowin6 (MITI Non-Linear Model):   0.2218
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2816
 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):  1.17E-010 Pa (8.79E-013 mm Hg)
  Log Koa (Koawin est  ): 7.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.56E+004 
       Octanol/air (Koa) model:  3.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000274 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 121.6511 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.055 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    :  60.12
      Log Koc:  1.779 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  2.11E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.398E+005  hours   (2.249E+004 days)
    Half-Life from Model Lake : 5.889E+006  hours   (2.454E+005 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       0.112           1.94         1000       
   Water     54.6            1.44e+003    1000       
   Soil      45.2            2.88e+003    1000       
   Sediment  0.107           1.3e+004     0          
     Persistence Time: 752 hr

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