ChemSpider 2D Image | 21-Deoxycortisone | C21H28O4

21-Deoxycortisone

  • Molecular FormulaC21H28O4
  • Average mass344.445 Da
  • Monoisotopic mass344.198761 Da
  • ChemSpider ID92310

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

17-Hydroxypregn-4-en-3,11,20-trion [German] [ACD/IUPAC Name]
17-Hydroxypregn-4-ene-3,11,20-trione [ACD/IUPAC Name]
17-Hydroxyprégn-4-ène-3,11,20-trione [French] [ACD/IUPAC Name]
17α-Hydroxypregn-4-ene-3,11,20-trione
1882-82-2 [RN]
200-659-6 [EINECS]
217-541-5 [EINECS]
21-DEOXY CORTISONE
21-Deoxycortisone [Wiki]
MFCD00051123
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

60A688J7YQ [DBID]
UNII:60A688J7YQ [DBID]
C14478 [DBID]
NSC 38722 [DBID]
NSC38722 [DBID]
UNII-60A688J7YQ [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 524.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.1 mmHg at 25°C
    Enthalpy of Vaporization: 91.9±6.0 kJ/mol
    Flash Point: 285.1±26.6 °C
    Index of Refraction: 1.568
    Molar Refractivity: 92.6±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.59
    ACD/LogD (pH 5.5): 2.04
    ACD/BCF (pH 5.5): 20.95
    ACD/KOC (pH 5.5): 307.16
    ACD/LogD (pH 7.4): 2.04
    ACD/BCF (pH 7.4): 20.95
    ACD/KOC (pH 7.4): 307.16
    Polar Surface Area: 71 Å2
    Polarizability: 36.7±0.5 10-24cm3
    Surface Tension: 50.0±5.0 dyne/cm
    Molar Volume: 283.0±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) =  1.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-011  (Modified Grain method)
    Subcooled liquid VP: 3.73E-009 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):  711.9
       log Kow used: 1.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  360.48 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 :   3.87E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.138E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.74  (KowWin est)
  Log Kaw used:  -9.801  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.541
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0523
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7342  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8238  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4263
   Biowin6 (MITI Non-Linear Model):   0.0857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3763
 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):  4.97E-007 Pa (3.73E-009 mm Hg)
  Log Koa (Koawin est  ): 11.541
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.03 
       Octanol/air (Koa) model:  0.0853 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.995 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 107.2822 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.196 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): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  622.2
      Log Koc:  2.794 

 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 = 0.637 (BCF = 4.337)
       log Kow used: 1.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.87E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.808E+008  hours   (1.17E+007 days)
    Half-Life from Model Lake : 3.063E+009  hours   (1.276E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.00602         2.18         1000       
   Water     31.2            4.32e+003    1000       
   Soil      68.7            8.64e+003    1000       
   Sediment  0.0969          3.89e+004    0          
     Persistence Time: 2.29e+003 hr

    Click to predict properties on the Chemicalize site


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