ChemSpider 2D Image | 17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl hydrogen sulfate | C21H28O8S

17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl hydrogen sulfate

  • Molecular FormulaC21H28O8S
  • Average mass440.507 Da
  • Monoisotopic mass440.150482 Da
  • ChemSpider ID167759

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxy-3,11,20-trioxopregn-4-en-21-yl hydrogen sulfate [ACD/IUPAC Name]
17-Hydroxy-3,11,20-trioxopregn-4-en-21-ylhydrogensulfat [German] [ACD/IUPAC Name]
Hydrogénosulfate de 17-hydroxy-3,11,20-trioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Pregn-4-ene-3,11,20-trione, 17-hydroxy-21-(sulfooxy)- [ACD/Index Name]
[2-[(8S,9S,10R,13S,14S,17R)-17-Hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hydrogen sulfate
17-Hydroxy-21-(sulfooxy)pregn-4-ene-3,11,20-trione
912-25-4 [RN]
cortisone sulfate

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.602
Molar Refractivity: 104.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.36
ACD/LogD (pH 5.5): -3.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 143 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 65.7±5.0 dyne/cm
Molar Volume: 305.4±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) =  -2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.31E-017  (Modified Grain method)
    Subcooled liquid VP: 2.78E-014 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):  1.014e+005
       log Kow used: -2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 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 :   3.02E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.179E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.08  (KowWin est)
  Log Kaw used:  -15.908  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0065
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5219  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6852  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1895
   Biowin6 (MITI Non-Linear Model):   0.0087
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2707
 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):  3.71E-012 Pa (2.78E-014 mm Hg)
  Log Koa (Koawin est  ): 13.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.09E+005 
       Octanol/air (Koa) model:  16.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.8105 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.191 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    :  1136
      Log Koc:  3.055 

 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: -2.08 (estimated)

 Volatilization from Water:
    Henry LC:  3.02E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.069E+014  hours   (1.695E+013 days)
    Half-Life from Model Lake : 4.439E+015  hours   (1.85E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.00154         2.17         1000       
   Water     54              4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.5e+003 hr

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