ChemSpider 2D Image | (6alpha,11beta)-11,17,21-Trihydroxy-6-methylpregn-4-ene-3,20-dione | C22H32O5

(6α,11β)-11,17,21-Trihydroxy-6-methylpregn-4-ene-3,20-dione

  • Molecular FormulaC22H32O5
  • Average mass376.487 Da
  • Monoisotopic mass376.224976 Da
  • ChemSpider ID92281
  • defined stereocentres - 8 of 8 defined stereocentres


More details:






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

(6α,11β)-11,17,21-Trihydroxy-6-methylpregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(6α,11β)-11,17,21-Trihydroxy-6-methylpregn-4-ene-3,20-dione [ACD/IUPAC Name]
(6α,11β)-11,17,21-Trihydroxy-6-méthylprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
1625-39-4 [RN]
216-614-9 [EINECS]
Pregn-4-ene-3,20-dione, 11,17,21-trihydroxy-6-methyl-, (6α,11β)- [ACD/Index Name]
(6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one
11-β,17-α,21-trihydroxy-6-α-methylpregn-4-ene-3,20-dione
6a-Methyl Hydrocortisone
6α-Methyl Hydrocortisone
More...

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

NSC19618 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 568.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.5 mmHg at 25°C
    Enthalpy of Vaporization: 98.0±6.0 kJ/mol
    Flash Point: 311.5±26.6 °C
    Index of Refraction: 1.587
    Molar Refractivity: 100.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.92
    ACD/LogD (pH 5.5): 1.97
    ACD/BCF (pH 5.5): 18.49
    ACD/KOC (pH 5.5): 280.90
    ACD/LogD (pH 7.4): 1.97
    ACD/BCF (pH 7.4): 18.49
    ACD/KOC (pH 7.4): 280.90
    Polar Surface Area: 95 Å2
    Polarizability: 39.7±0.5 10-24cm3
    Surface Tension: 56.5±5.0 dyne/cm
    Molar Volume: 298.2±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) =  2.03
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  512.38  (Adapted Stein & Brown method)
        Melting Pt (deg C):  218.38  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  6.51E-014  (Modified Grain method)
        Subcooled liquid VP: 7.54E-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):  78.53
           log Kow used: 2.03 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  105.68 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 :   7.67E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  4.107E-016 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.03  (KowWin est)
      Log Kaw used:  -5.504  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.534
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.3476
       Biowin2 (Non-Linear Model)     :   0.0021
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.0058  (months      )
       Biowin4 (Primary Survey Model) :   3.0587  (weeks       )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5901
       Biowin6 (MITI Non-Linear Model):   0.1013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -1.4939
     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):  1.01E-009 Pa (7.54E-012 mm Hg)
      Log Koa (Koawin est  ): 7.534
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.98E+003 
           Octanol/air (Koa) model:  8.39E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  0.000671 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant = 115.7129 E-12 cm3/molecule-sec
          Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     1.109 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 = 0.865 (BCF = 7.33)
           log Kow used: 2.03 (estimated)
    
     Volatilization from Water:
        Henry LC:  7.67E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 1.481E+004  hours   (617.2 days)
        Half-Life from Model Lake : 1.618E+005  hours   (6740 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.28  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.18  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       0.0818          2.03         1000       
       Water     28.9            1.44e+003    1000       
       Soil      70.9            2.88e+003    1000       
       Sediment  0.119           1.3e+004     0          
         Persistence Time: 1.13e+003 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement