ChemSpider 2D Image | Canrenone | C22H28O3

Canrenone

  • Molecular FormulaC22H28O3
  • Average mass340.456 Da
  • Monoisotopic mass340.203857 Da
  • ChemSpider ID13192
  • defined stereocentres - 6 of 6 defined stereocentres


More details:



Featured data source



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

(17a)-17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid g-lactone
(17α)-17-Hydroxy-3-oxopregna-4,6-diene-21-carboxylic acid γ-lactone
(8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-1,8,9,10,11,12,13,14,15,16-decahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione [ACD/IUPAC Name]
11614 R.P.
17a-(2-Carboxyethyl)-17b-hydroxy-3-oxoandrosta-4,6-diene Lactone
17a-(2-Carboxyethyl)-17b-hydroxyandrosta-4,6-dien-3-one Lactone
213-554-5 [EINECS]
3-(3-Oxo-17b-hydroxy-4,6-androstadien-17a-yl)propionic Acid g-Lactone
6-Dehydrotestosterone-17a-propionic Acid g-Lactone
78O20X9J0U
More...

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

2445 [DBID]
NSC 261713 [DBID]
BRN 0046602 [DBID]
D03363 [DBID]
RP 11641 [DBID]
SC 9376 [DBID]
ZINC03881648 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Bio Activity:

      Mineralocorticoid Receptor Tocris Bioscience 3281
      Mineralocorticoid receptor antagonist Tocris Bioscience 3281
      Mineralocorticoid receptor antagonist. Active metabolite of spironolactone (Cat. No. 2968). Tocris Bioscience 3281
      Nuclear Receptors Tocris Bioscience 3281

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

Density: 1.2±0.1 g/cm3
Boiling Point: 541.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 237.6±30.2 °C
Index of Refraction: 1.581
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.08
ACD/KOC (pH 5.5): 548.27
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.08
ACD/KOC (pH 7.4): 548.27
Polar Surface Area: 43 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 47.3±5.0 dyne/cm
Molar Volume: 285.5±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) =  5.05
    Log Kow (Exper. database match) =  2.68
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-008  (Modified Grain method)
    MP  (exp database):  150 deg C
    Subcooled liquid VP: 3.52E-007 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):  36.37
       log Kow used: 2.68 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.025242 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 :   9.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.316E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (exp database)
  Log Kaw used:  -5.405  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.085
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2147
   Biowin2 (Non-Linear Model)     :   0.0333
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9282  (months      )
   Biowin4 (Primary Survey Model) :   3.1029  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5781
   Biowin6 (MITI Non-Linear Model):   0.2318
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6081
 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):  4.69E-005 Pa (3.52E-007 mm Hg)
  Log Koa (Koawin est  ): 8.085
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0639 
       Octanol/air (Koa) model:  2.99E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.698 
       Mackay model           :  0.836 
       Octanol/air (Koa) model:  0.00238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 191.2992 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.671 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 0.767 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.417E+004
      Log Koc:  4.383 

 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 = 1.364 (BCF = 23.1)
       log Kow used: 2.68 (expkow database)

 Volatilization from Water:
    Henry LC:  9.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.122E+004  hours   (467.5 days)
    Half-Life from Model Lake : 1.226E+005  hours   (5107 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0346          1.07         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.2            2.88e+003    1000       
   Sediment  0.227           1.3e+004     0          
     Persistence Time: 1.43e+003 hr




                    

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