ChemSpider 2D Image | GM7820000 | C23H32O5

GM7820000

  • Molecular FormulaC23H32O5
  • Average mass388.497 Da
  • Monoisotopic mass388.224976 Da
  • ChemSpider ID224353

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(11b)-11-Hydroxy-3,20-dioxopregn-4-en-21-yl acetate
(11β)-11-Hydroxy-3,20-dioxopregn-4-en-21-yl acetate [ACD/IUPAC Name]
(11β)-11-Hydroxy-3,20-dioxopregn-4-en-21-yl-acetat [German] [ACD/IUPAC Name]
1173-26-8 [RN]
11β,21-Dihydroxy-4-pregnene-3,20-dione 21-acetate
214-635-8 [EINECS]
4-Pregnene-11β,21-diol-3,20-dione 21-acetate
Acétate de (11β)-11-hydroxy-3,20-dioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Corticosterone 21-Acetate
Corticosterone acetate
More...

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

3225312 [DBID]
KN17U0V6BL [DBID]
46149_RIEDEL [DBID]
C14675 [DBID]
NSC81764 [DBID]
SKF 5654 [DBID]
UNII:KN17U0V6BL [DBID]
UNII-KN17U0V6BL [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: 542.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 94.3±6.0 kJ/mol
Flash Point: 183.6±23.6 °C
Index of Refraction: 1.556
Molar Refractivity: 103.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.62
ACD/BCF (pH 5.5): 57.61
ACD/KOC (pH 5.5): 633.54
ACD/LogD (pH 7.4): 2.62
ACD/BCF (pH 7.4): 57.61
ACD/KOC (pH 7.4): 633.54
Polar Surface Area: 81 Å2
Polarizability: 41.1±0.5 10-24cm3
Surface Tension: 49.0±5.0 dyne/cm
Molar Volume: 322.2±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-012  (Modified Grain method)
    Subcooled liquid VP: 6.64E-010 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):  164
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  254.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.634E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -11.786  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.956
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5413
   Biowin2 (Non-Linear Model)     :   0.1593
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1716  (months      )
   Biowin4 (Primary Survey Model) :   3.2943  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6891
   Biowin6 (MITI Non-Linear Model):   0.2227
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2406
 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):  8.85E-008 Pa (6.64E-010 mm Hg)
  Log Koa (Koawin est  ): 13.956
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  33.9 
       Octanol/air (Koa) model:  22.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 114.1483 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.124 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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  199.3
      Log Koc:  2.299 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.998E+000  L/mol-sec
  Kb Half-Life at pH 8:       4.016  days   
  Kb Half-Life at pH 7:      40.159  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.970 (BCF = 9.332)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  4E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.885E+010  hours   (1.202E+009 days)
    Half-Life from Model Lake : 3.147E+011  hours   (1.311E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000474        2.06         1000       
   Water     19.8            1.44e+003    1000       
   Soil      80.1            2.88e+003    1000       
   Sediment  0.0976          1.3e+004     0          
     Persistence Time: 2.05e+003 hr

Click to predict properties on the Chemicalize site


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