- 6 of 6 defined stereocentres
(8R,9S,10R,13S,14S,17R)-10,13-Dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione
O=C5\C=C2/[C@]([C@H]1CC[C@]4([C@H]([C@@H]1CC2)CC[C@]43OC(=O)CC3)C)(C)CC5 CopyCopied
InChI=1S/C22H30O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h13,16-18H,3-12H2,1-2H3/t16-,17+,18+,20+,21+,22-/m1/s1 CopyCopied
UWBICEKKOYXZRG-WNHSNXHDSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(8R,9S,10R,13S,14S,17R)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione [ACD/IUPAC Name]
spiro[17H-cyclopenta[a]phenanthrene-17,2'(5'H)-furan]-3,5'(2H)-dione, 1,3',4',6,7,8,9,10,11,12,13,14,15,16-tetradecahydro-10,13-dimethyl-, (8R,9S,10R,13S,14S,17R)-
Spironolactone intermediate
(2'R,8R,9S,10R,13S,14S)-10,13-dimethyl-1,6,7,8,9,10,11,12,13,14,15,16-dodecahydro-3'H-spiro[cyclopenta[a]phenanthrene-17,2'-furan]-3,5'(2H,4'H)-dione
17-α-Pregn-4-ene-21-carboxylic acid, 17-hydroxy-3-oxo-, γ-lactone
20-Spirox-4-ene-3,20-dione
213-552-4 [EINECS]
3-(3-Oxo-17-β-hydroxy-4-androsten-17-α-yl)propionic acid γ-lactone
3-Oxopregn-4-ene-21,17α-carbolactone
4-17-00-06330 (Beilstein Handbook Reference) [Beilstein]
976-70-5 [RN]
no cas
Spirolactone
spriolactone
ω-(3-Oxo-17-β-hydroxy-4-androsten-17-α-yl) propionic acid lactone
BRN 0043765 [DBID]
SC 5233 [DBID]
ZINC03881617 [DBID]
Data supplied by datasources and users.
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.24 Log Kow (Exper. database match) = 2.98 Exper. Ref: BioByte (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 454.31 (Adapted Stein & Brown method) Melting Pt (deg C): 187.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.65E-009 (Modified Grain method) Subcooled liquid VP: 3.84E-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): 19.61 log Kow used: 2.98 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.029664 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 : 1.34E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.758E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.98 (exp database) Log Kaw used: -5.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2137 Biowin2 (Non-Linear Model) : 0.0324 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9237 (months ) Biowin4 (Primary Survey Model) : 3.1000 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5992 Biowin6 (MITI Non-Linear Model): 0.3014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7011 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): 5.12E-005 Pa (3.84E-007 mm Hg) Log Koa (Koawin est ): 8.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0586 Octanol/air (Koa) model: 4.28E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.679 Mackay model : 0.824 Octanol/air (Koa) model: 0.00341 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 101.7461 E-12 cm3/molecule-sec Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.261 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): 0.752 (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 = 1.595 (BCF = 39.32) log Kow used: 2.98 (expkow database) Volatilization from Water: Henry LC: 1.34E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8088 hours (337 days) Half-Life from Model Lake : 8.839E+004 hours (3683 days) Removal In Wastewater Treatment: Total removal: 5.53 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.40 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 0.0629 2.28 1000 Water 15.8 1.44e+003 1000 Soil 83.8 2.88e+003 1000 Sediment 0.377 1.3e+004 0 Persistence Time: 1.58e+003 hr
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