ChemSpider 2D Image | 11,17,21-Trihydroxypregna-1,4-diene-3,20-dione | C21H28O5

11,17,21-Trihydroxypregna-1,4-diene-3,20-dione

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID9420378

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

11,17,21-Trihydroxypregna-1,4-dien-3,20-dion [German] [ACD/IUPAC Name]
11,17,21-Trihydroxypregna-1,4-diene-3,20-dione [ACD/IUPAC Name]
11,17,21-Trihydroxyprégna-1,4-diène-3,20-dione [French] [ACD/IUPAC Name]
Pregna-1,4-diene-3,20-dione, 11,17,21-trihydroxy- [ACD/Index Name]
(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
[50-24-8] [RN]
119793-66-7 [RN]
307518-72-5 [RN]
52438-85-4 [RN]
MFCD00003649 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 570.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.6 mmHg at 25°C
    Enthalpy of Vaporization: 98.3±6.0 kJ/mol
    Flash Point: 313.0±26.6 °C
    Index of Refraction: 1.612
    Molar Refractivity: 95.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.50
    ACD/LogD (pH 5.5): 1.66
    ACD/BCF (pH 5.5): 10.76
    ACD/KOC (pH 5.5): 190.60
    ACD/LogD (pH 7.4): 1.66
    ACD/BCF (pH 7.4): 10.76
    ACD/KOC (pH 7.4): 190.60
    Polar Surface Area: 95 Å2
    Polarizability: 37.9±0.5 10-24cm3
    Surface Tension: 60.7±5.0 dyne/cm
    Molar Volume: 274.7±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) =  1.40
    Log Kow (Exper. database match) =  1.62
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.85E-014  (Modified Grain method)
    MP  (exp database):  235 deg C
    Subcooled liquid VP: 1.26E-011 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):  221.4
       log Kow used: 1.62 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  223 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  286.1 mg/L
    Wat Sol (Exper. database match) =  223.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (exp database)
  Log Kaw used:  -5.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.575
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3553
   Biowin2 (Non-Linear Model)     :   0.0026
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0412  (months      )
   Biowin4 (Primary Survey Model) :   3.0818  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6176
   Biowin6 (MITI Non-Linear Model):   0.1432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4809
 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):  1.68E-009 Pa (1.26E-011 mm Hg)
  Log Koa (Koawin est  ): 7.575
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E+003 
       Octanol/air (Koa) model:  9.23E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.000738 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.4512 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.772 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.36
      Log Koc:  1.561 

 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 = 0.547 (BCF = 3.527)
       log Kow used: 1.62 (expkow database)

 Volatilization from Water:
    Henry LC:  2.71E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.102E+004  hours   (1709 days)
    Half-Life from Model Lake : 4.476E+005  hours   (1.865E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.134           3.03         1000       
   Water     38.2            1.44e+003    1000       
   Soil      61.6            2.88e+003    1000       
   Sediment  0.106           1.3e+004     0          
     Persistence Time: 968 hr

    Click to predict properties on the Chemicalize site


    Advertisement