ChemSpider 2D Image | (+)-aldosterone | C21H28O5

(+)-aldosterone

  • Molecular FormulaC21H28O5
  • Average mass360.444 Da
  • Monoisotopic mass360.193665 Da
  • ChemSpider ID5633
  • defined stereocentres - 7 of 7 defined stereocentres


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(+)-aldosterone
(11b)-11,21-dihydroxy-3,20-dioxo-pregn-4-en-18-al
(11b)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al
(11β)-11,21-dihydroxy-3,20-dioxo-Pregn-4-en-18-al
(11β)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al [ACD/IUPAC Name]
(11β)-11,21-Dihydroxy-3,20-dioxopregn-4-en-18-al [German] [ACD/IUPAC Name]
(11β)-11,21-Dihydroxy-3,20-dioxoprégn-4-én-18-al [French] [ACD/IUPAC Name]
11b,21-dihydroxy-3,20-dioxo-pregn-4-en-18-al
11β,21-Dihydroxy-3,20-dioxo-pregn-4-en-18-al
11-β,21-Dihydroxy-3,20-dioxopregn-4-en-18-al
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4964P6T9RB [DBID]
A9477_SIGMA [DBID]
AIDS070517 [DBID]
AIDS-070517 [DBID]
BRN 3224996 [DBID]
C01780 [DBID]
CHEBI:27584 [DBID]
CMC_13441 [DBID]
NSC 73856 [DBID]
NSC73856 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A pregnane-based steroidal hormone produced by the outer-section (zona glomerulosa) of the adrenal cortex in the adrenal gland, and acts on the distal tubules and collecting ducts of the kidney to cau se the conservation of sodium, secretion of potassium, increased water retention, and increased blood pressure. The overall effect of aldosterone is to increase reabsorption of ions and water in the k idney. ChEBI CHEBI:27584

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

Density: 1.3±0.1 g/cm3
Boiling Point: 568.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.5 mmHg at 25°C
Enthalpy of Vaporization: 97.9±6.0 kJ/mol
Flash Point: 311.4±26.6 °C
Index of Refraction: 1.586
Molar Refractivity: 94.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.07
ACD/BCF (pH 5.5): 3.85
ACD/KOC (pH 5.5): 91.26
ACD/LogD (pH 7.4): 1.07
ACD/BCF (pH 7.4): 3.85
ACD/KOC (pH 7.4): 91.26
Polar Surface Area: 92 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 57.0±5.0 dyne/cm
Molar Volume: 281.3±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) =  0.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-013  (Modified Grain method)
    Subcooled liquid VP: 4.05E-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):  2011
       log Kow used: 0.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7133.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.009E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.50  (KowWin est)
  Log Kaw used:  -10.979  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8238
   Biowin2 (Non-Linear Model)     :   0.9504
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2757  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4319  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0005
   Biowin6 (MITI Non-Linear Model):   0.6947
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9980
 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):  5.4E-009 Pa (4.05E-011 mm Hg)
  Log Koa (Koawin est  ): 11.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  556 
       Octanol/air (Koa) model:  0.074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.855 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.3106 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.871 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    :  10
      Log Koc:  1.000 

 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: 0.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.325E+009  hours   (1.802E+008 days)
    Half-Life from Model Lake : 4.718E+010  hours   (1.966E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0554          1.63         1000       
   Water     47.6            900          1000       
   Soil      52.3            1.8e+003     1000       
   Sediment  0.0941          8.1e+003     0          
     Persistence Time: 778 hr




                    

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