ChemSpider 2D Image | (20Z)-17,20,21-Trihydroxypregna-1,4,20-triene-3,11-dione | C21H26O5

(20Z)-17,20,21-Trihydroxypregna-1,4,20-triene-3,11-dione

  • Molecular FormulaC21H26O5
  • Average mass358.428 Da
  • Monoisotopic mass358.178009 Da
  • ChemSpider ID4451152

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(20Z)-17,20,21-Trihydroxypregna-1,4,20-trien-3,11-dion [German] [ACD/IUPAC Name]
(20Z)-17,20,21-Trihydroxypregna-1,4,20-triene-3,11-dione [ACD/IUPAC Name]
(20Z)-17,20,21-Trihydroxyprégna-1,4,20-triène-3,11-dione [French] [ACD/IUPAC Name]
Pregna-1,4,20-triene-3,11-dione, 17,20,21-trihydroxy-, (20Z)- [ACD/Index Name]
1,4 PREGNADIENE-17α,21-DIOL-3,11,20-TRIONE
1-Cortisone
Dehydrocortisone
PDN

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

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: 1.631
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.20
ACD/LogD (pH 5.5): 1.54
ACD/BCF (pH 5.5): 8.74
ACD/KOC (pH 5.5): 164.33
ACD/LogD (pH 7.4): 1.54
ACD/BCF (pH 7.4): 8.74
ACD/KOC (pH 7.4): 164.32
Polar Surface Area: 95 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 62.9±5.0 dyne/cm
Molar Volume: 267.3±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  540.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-015  (Modified Grain method)
    Subcooled liquid VP: 8.9E-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):  2409
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  217.26 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 :   6.98E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.049E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -11.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3562
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0457  (months      )
   Biowin4 (Primary Survey Model) :   3.0847  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5679
   Biowin6 (MITI Non-Linear Model):   0.1189
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6198
 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):  1.19E-010 Pa (8.9E-013 mm Hg)
  Log Koa (Koawin est  ): 12.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.53E+004 
       Octanol/air (Koa) model:  0.902 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.4296 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.842 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.487500 E-17 cm3/molecule-sec
      Half-Life =     0.770 Days (at 7E11 mol/cm3)
      Half-Life =     18.490 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 = 0.084 (BCF = 1.212)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.98E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.588E+010  hours   (6.617E+008 days)
    Half-Life from Model Lake : 1.732E+011  hours   (7.218E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0785          1.54         1000       
   Water     48.8            1.44e+003    1000       
   Soil      51              2.88e+003    1000       
   Sediment  0.105           1.3e+004     0          
     Persistence Time: 829 hr

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