ChemSpider 2D Image | 11b,18,21-trihydroxy-pregn-4-ene-3,20-dione | C21H30O5

11b,18,21-trihydroxy-pregn-4-ene-3,20-dione

  • Molecular FormulaC21H30O5
  • Average mass362.460 Da
  • Monoisotopic mass362.209320 Da
  • ChemSpider ID10748
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-11,18,21-Trihydroxypregn-4-en-3,20-dion [German] [ACD/IUPAC Name]
(11β)-11,18,21-Trihydroxypregn-4-ene-3,20-dione [ACD/IUPAC Name]
(11β)-11,18,21-Trihydroxyprégn-4-ène-3,20-dione [French] [ACD/IUPAC Name]
11b,18,21-trihydroxy-pregn-4-ene-3,20-dione
Pregn-4-ene-3,20-dione, 11,18,21-trihydroxy-, (11β)- [ACD/Index Name]
(1S,2R,10S,11S,14S,15R,17S)-17-hydroxy-14-(2-hydroxyacetyl)-15-(hydroxymethyl)-2-methyltetracyclo[8.7.0.02,7.011,15]heptadec-6-en-5-one
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-13-(hydroxymethyl)-17-(2-hydroxy-1-oxoethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyethanoyl)-13-(hydroxymethyl)-10-methyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
(8S,9S,10R,11S,13R,14S,17S)-17-glycoloyl-11-hydroxy-10-methyl-13-methylol-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

C01124 [DBID]
CHEBI:16485 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 577.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 99.3±6.0 kJ/mol
Flash Point: 317.3±26.6 °C
Index of Refraction: 1.594
Molar Refractivity: 95.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.34
ACD/LogD (pH 5.5): 0.93
ACD/BCF (pH 5.5): 3.00
ACD/KOC (pH 5.5): 76.38
ACD/LogD (pH 7.4): 0.93
ACD/BCF (pH 7.4): 3.00
ACD/KOC (pH 7.4): 76.38
Polar Surface Area: 95 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 59.2±5.0 dyne/cm
Molar Volume: 281.6±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) =  0.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.47E-014  (Modified Grain method)
    Subcooled liquid VP: 4.41E-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):  1862
       log Kow used: 0.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6511.1 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 :   1.35E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.888E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.52  (KowWin est)
  Log Kaw used:  -9.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.778
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4089  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3618  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7937
   Biowin6 (MITI Non-Linear Model):   0.3668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9618
 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):  5.88E-010 Pa (4.41E-012 mm Hg)
  Log Koa (Koawin est  ): 9.778
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.1E+003 
       Octanol/air (Koa) model:  0.00147 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.105 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.5707 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 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    :  46.38
      Log Koc:  1.666 

 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: 0.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.257E+007  hours   (3.44E+006 days)
    Half-Life from Model Lake : 9.008E+008  hours   (3.753E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.133           1.97         1000       
   Water     50.6            900          1000       
   Soil      49.2            1.8e+003     1000       
   Sediment  0.1             8.1e+003     0          
     Persistence Time: 638 hr




                    

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