ChemSpider 2D Image | ALDOSTERONE ACETATE | C23H30O6

ALDOSTERONE ACETATE

  • Molecular FormulaC23H30O6
  • Average mass402.481 Da
  • Monoisotopic mass402.204254 Da
  • ChemSpider ID91832
  • defined stereocentres - 7 of 7 defined stereocentres


More details:






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

(11β)-11-Hydroxy-3,18,20-trioxopregn-4-en-21-yl acetate [ACD/IUPAC Name]
(11β)-11-Hydroxy-3,18,20-trioxopregn-4-en-21-yl-acetat [German] [ACD/IUPAC Name]
297-91-6 [RN]
Acétate de (11β)-11-hydroxy-3,18,20-trioxoprégn-4-én-21-yle [French] [ACD/IUPAC Name]
Aldosterone 21-acetate
ALDOSTERONE ACETATE
Pregn-4-en-18-al, 21- (acetyloxy)-11-hydroxy-3,20-dioxo-, (11β)-
Pregn-4-en-18-al, 21-(acetyloxy)-11-hydroxy-3,20-dioxo-, (11β)- [ACD/Index Name]
[2-[(8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-13-methanoyl-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxo-ethyl] ethanoate
[2-[(8S,9S,10R,11S,13R,14S,17S)-13-formyl-11-hydroxy-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

RH7JOB7P70 [DBID]
NSC 73857 [DBID]
NSC73857 [DBID]
UNII:RH7JOB7P70 [DBID]
UNII-RH7JOB7P70 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 577.5±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: 197.5±23.6 °C
Index of Refraction: 1.565
Molar Refractivity: 103.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.84
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 14.96
ACD/KOC (pH 5.5): 241.31
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 14.96
ACD/KOC (pH 7.4): 241.31
Polar Surface Area: 98 Å2
Polarizability: 41.2±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 319.2±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) =  0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  511.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.36E-013  (Modified Grain method)
    Subcooled liquid VP: 8.41E-011 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):  2515
       log Kow used: 0.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7069.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.78E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.550E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.68  (KowWin est)
  Log Kaw used:  -14.944  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.624
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8193
   Biowin2 (Non-Linear Model)     :   0.9951
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1630  (months      )
   Biowin4 (Primary Survey Model) :   3.4708  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0584
   Biowin6 (MITI Non-Linear Model):   0.7446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0385
 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):  1.12E-008 Pa (8.41E-011 mm Hg)
  Log Koa (Koawin est  ): 15.624
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  268 
       Octanol/air (Koa) model:  1.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 145.8818 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.880 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    :  24.98
      Log Koc:  1.398 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.68 (estimated)

 Volatilization from Water:
    Henry LC:  2.78E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.225E+013  hours   (1.76E+012 days)
    Half-Life from Model Lake : 4.609E+014  hours   (1.921E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  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       4.67e-006       1.64         1000       
   Water     46.2            1.44e+003    1000       
   Soil      53.7            2.88e+003    1000       
   Sediment  0.0942          1.3e+004     0          
     Persistence Time: 1.23e+003 hr




                    

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