ChemSpider 2D Image | Canrenone | C22H28O3


  • 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
(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
3-(3-Oxo-17b-hydroxy-4,6-androstadien-17a-yl)propionic Acid g-Lactone
6-Dehydrotestosterone-17a-propionic Acid g-Lactone
976-71-6 [RN]
Canrenona [Spanish] [INN]

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

BRN 0046602 [DBID]
D03363 [DBID]
NSC 261713 [DBID]
RP 11641 [DBID]
SC 9376 [DBID]
ZINC03881648 [DBID]

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

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:
       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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