- 7 of 7 defined stereocentres
(6S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-6,10,13-trimethyl-17-(1-propyn-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
O=C4\C=C3/[C@]([C@H]2CC[C@]1([C@@H](CC[C@]1(C#CC)O)[C@@H]2C[C@@H]3C)C)(C)CC4 CopyCopied
InChI=1S/C23H32O2/c1-5-9-23(25)12-8-19-17-13-15(2)20-14-16(24)6-10-21(20,3)18(17)7-11-22(19,23)4/h14-15,17-19,25H,6-8,10-13H2,1-4H3/t15-,17+,18-,19-,21+,22-,23-/m0/s1 CopyCopied
LVHOURKCKUYIGK-RGUJTQARSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(6S,8R,9S,10R,13S,14S,17S)-17-Hydroxy-6,10,13-trimethyl-17-(1-propyn-1-yl)-1,2,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
17a-Ethynyl-17-hydroxy-6a,21-dimethylandrost-4-en-3-one
17a-Ethynyl-6a,21-dimethyltestosterone
41354-30-7 [RN]
6a,21-Dimethyl-17b-hydroxy-17a-pregn-4-en-20-yn-3-one
6a,21-Dimethylethisterone
6a-Methyl-17-(1-propynyl)testosterone
79-64-1 [RN]
Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, (6α,17β)-
(6-α,17-β)-17-Hydroxy-6-methyl-17-(1-propynyl)-androst-4-en-3-one
17-α-Ethynyl-17-hydroxy-6-α,21-dimethylandrost-4-en-3-one
17-α-Ethynyl-6-α,21-dimethyltestosterone
17-α-Pregn-4-en-20-yn-3-one, 6-α,21-dimethyl-17-hydroxy-
17-β-Hydroxy-6-α-methyl-17-(1-propynyl)androst-4-en-3-one
201-215-4 [EINECS]
6α,21-Dimethyl-17α-ethinyl testosterone
6α,21-Dimethyl-17α-ethinyltestosterone
6-α,21-Dimethyl-17-α-ethinyltestosterone
6-α,21-Dimethyl-17-β-hydroxy-17-α-pregn-4-en-20-yn-3-one
6-α,21-Dimethylethisterone
6-α-Methyl-17-(1-propynyl)testosterone
6-α-Methyl-17-α-propynyltestosterone
Androst-4-en-3-one, 17-hydroxy-6-methyl-17-(1-propynyl)-, (6-α,17-β)-
Androst-4-en-3-one, 17-β-hydroxy-6-α-methyl-17-(1-propynyl)-
Dimethisteron
Dimethisterone
Dimethisterone [Progestins]
Dimethisterone anhydrous
Dimethisteronum [Latin]
Dimetisterona [Spanish]
Dimetisterone [DCIT]
Lutogan
SECROSTERON
P 5048 [DBID]
C07628 [DBID]
P-5048 [DBID]
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) = 4.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.93 (Adapted Stein & Brown method) Melting Pt (deg C): 179.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-009 (Modified Grain method) MP (exp database): 102 deg C Subcooled liquid VP: 2.42E-008 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): 3.941 log Kow used: 4.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.84E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.877E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.41 (KowWin est) Log Kaw used: -7.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.963 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0405 Biowin2 (Non-Linear Model) : 0.0006 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7878 (months ) Biowin4 (Primary Survey Model) : 2.8739 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2154 Biowin6 (MITI Non-Linear Model): 0.0175 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6326 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): 3.23E-006 Pa (2.42E-008 mm Hg) Log Koa (Koawin est ): 11.963 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.93 Octanol/air (Koa) model: 0.225 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 0.947 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.1841 E-12 cm3/molecule-sec Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.978 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec Half-Life = 1.005 Days (at 7E11 mol/cm3) Half-Life = 24.116 Hrs Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.27E+004 Log Koc: 4.104 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 = 2.693 (BCF = 493.7) log Kow used: 4.41 (estimated) Volatilization from Water: Henry LC: 6.84E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.58E+006 hours (6.581E+004 days) Half-Life from Model Lake : 1.723E+007 hours (7.18E+005 days) Removal In Wastewater Treatment: Total removal: 51.22 percent Total biodegradation: 0.49 percent Total sludge adsorption: 50.73 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 0.0145 1.81 1000 Water 9.2 1.44e+003 1000 Soil 83.4 2.88e+003 1000 Sediment 7.36 1.3e+004 0 Persistence Time: 2.5e+003 hr
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