- 4 of 4 defined stereocentres
(8S,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name)
O=C4\C=C3/C(=C2/C=C\[C@]1([C@@H](CC[C@]1(C#C)O)[C@@H]2CC3)CC)CC4 CopyCopied
InChI=1S/C21H24O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,9,11,13,18-19,23H,3,5-8,10,12H2,1H3/t18-,19+,20+,21+/m1/s1 CopyCopied
BJJXHLWLUDYTGC-ANULTFPQSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(17a)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one
(17α)-13-Ethyl-17-hydroxy-18,19-dinorpregna-4,9,11-trien-20-yn-3-one
(8S,13S,14S,17R)-13-Ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,13,14,15,16,17-decahydro-3H-cyclopenta[a]phenanthren-3-one (non-preferred name) [ACD/IUPAC Name]
13b-Ethyl-17a-ethynyl-17b-hydroxy-4,9,11-gonatrien-3-one
13b-Ethyl-17a-ethynyl-D4,9,11-gonatriene-17b-ol-3-one
13-ETHYL-17α-ETHYNYL-17β-HYDROXY-4,9,11-GONATRIENE-3-ONE
18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17α)-
(10S,11S,15S,14R)-15-ethyl-14-ethynyl-14-hydroxytetracyclo[8.7.0.0<2,7>.0<11,15>]heptadeca-1,6,16-trien-5-one
13-Ethyl-17-hydroxy-18,19-dinor-17α-pregna-4,9,11-trien-20-yn-3-one
13-Ethyl-17-α-ethinyl-17-hydroxygon-4,9,11-trien-3-one
13-β-Ethyl-17-α-ethinyl-17-hydroxy-gona-4,9,11-triene-3-one
16320-04-0 [RN]
18,19-Dinor-17-α-pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-
18,19-Dinorpregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-, (17-α)- (9CI)
40542-65-2 [RN]
Dimetriose
Dimetrose
Ethylnorgestrienone
Gestrigone
Gestrinona [Spanish] [INN]
Gestrinone [Wiki]
Gestrinone [USAN:BAN:INN] [INN] [USAN]
Gestrinonum [Latin]
Nemestran
Pregna-4,9,11-trien-20-yn-3-one, 13-ethyl-17-hydroxy-18,19-dinor-, (17α)-
Tridomose
R 2323 [DBID]
A 46745 [DBID]
A-46745 [DBID]
BRN 5610726 [DBID]
R-2323 [DBID]
RU 2323 [DBID]
Ru-2323 [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) = 3.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 419.66 (Adapted Stein & Brown method) Melting Pt (deg C): 175.07 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 4.88E-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): 52.94 log Kow used: 3.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.161 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 : 5.51E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.035E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.31 (KowWin est) Log Kaw used: -7.647 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.957 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2397 Biowin2 (Non-Linear Model) : 0.0051 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0709 (months ) Biowin4 (Primary Survey Model) : 3.0737 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2592 Biowin6 (MITI Non-Linear Model): 0.0451 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1396 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): 6.51E-006 Pa (4.88E-008 mm Hg) Log Koa (Koawin est ): 10.957 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.461 Octanol/air (Koa) model: 0.0222 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.943 Mackay model : 0.974 Octanol/air (Koa) model: 0.64 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 311.9445 E-12 cm3/molecule-sec Half-Life = 0.034 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.687 Min Ozone Reaction: OVERALL Ozone Rate Constant = 35.362999 E-17 cm3/molecule-sec Half-Life = 0.032 Days (at 7E11 mol/cm3) Half-Life = 46.666 Min Fraction sorbed to airborne particulates (phi): 0.958 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5353 Log Koc: 3.729 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 = 1.848 (BCF = 70.48) log Kow used: 3.31 (estimated) Volatilization from Water: Henry LC: 5.51E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.866E+006 hours (7.775E+004 days) Half-Life from Model Lake : 2.036E+007 hours (8.482E+005 days) Removal In Wastewater Treatment: Total removal: 9.38 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.23 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 0.00995 0.4 1000 Water 14 1.44e+003 1000 Soil 85.2 2.88e+003 1000 Sediment 0.749 1.3e+004 0 Persistence Time: 1.7e+003 hr
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