- Double-bond stereo
- 6 of 6 defined stereocentres
(3E,8R,9S,10R,13S,14S,17R)-13-Ethyl-17-ethynyl-3-(hydroxyimino)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate (non-preferred name)
O=C(O[C@@]2(C#C)CC[C@H]1[C@H]4[C@H](CC[C@@]12CC)[C@@H]3/C(=C\C(=N\O)CC3)CC4)C CopyCopied
InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 CopyCopied
KIQQMECNKUGGKA-NMYWJIRASA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
(+)-13-Ethyl-17-hydroxy-18,19-dinor-17a-pregn-4-en-20-yn-3-one Oxime Acetate (Ester)
(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-(hydroxyimino)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl acetate
(3E,8R,9S,10R,13S,14S,17R)-17-Ethinyl-13-ethyl-3-(hydroxyimino)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-ylacetat
35189-28-7 [RN]
acétate de (3E,8R,9S,10R,13S,14S,17R)-13-éthyl-17-éthynyl-3-(hydroxyimino)-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tétradécahydro-1H-cyclopenta[a]phénanthrén-17-yle
Norgestimate [Wiki]
Ethinylestradiol and Norgestimate
Norgestimate [USAN:BAN:INN] [INN] [USAN]
Norgestimate and Ethinylestradiol
(+)-13-Ethyl-17-hydroxy-18,19-dinor-17α-pregn-4-en-20-yn-3-one oxime acetate (ester)
(17α)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime
(17-α)-17-(Acetyloxy)-13-ethyl-18,19-dinorpregn-4-en-20-yn-3-one 3-oxime
(3E)-17α-ethynyl-3-(hydroxyimino)-18a-homoestr-4-en-17β-yl acetate
[(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]acetate
18,19-Dinor-17-pregn-4-en-20-yn-3-one, 17-(acetyloxy)-13-ethyl-, oxime, (17α)- (+)-
18,19-Dinorpregn-4-en-20-yn-3-one, 17-(acetyloxy)-13-ethyl-, 3-oxime, (17-α)-
337376-15-5
d-13β-Ethyl-17α-ethynyl-17β-acetoxygon-4-en-3-one oxime
d-13-β-Ethyl-17-α-ethynyl-17-β-acetoxygon-4-en-3-one oxime
Dexnorgestrel acetime
norgestimate; norgestimato; norgestimatum
norgestimato [Spanish] [INN]
norgestimatum [Latin]
ORTHO CYCLEN-21
ORTHO CYCLEN-28
ORTHO TRI-CYCLEN
Ortho-Cyclen
ORTHO-PREFEST
RWJ-10131
D 138 [DBID]
D-138 [DBID]
ORF 10131 [DBID]
ORF-10131 [DBID]
RWJ 10131 [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) = 4.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 461.00 (Adapted Stein & Brown method) Melting Pt (deg C): 193.53 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.62E-011 (Modified Grain method) MP (exp database): 216 deg C Subcooled liquid VP: 2.84E-009 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): 0.2615 log Kow used: 4.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.07296 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.48E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.871E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.98 (KowWin est) Log Kaw used: -6.218 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.198 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3780 Biowin2 (Non-Linear Model) : 0.1673 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0986 (months ) Biowin4 (Primary Survey Model) : 3.2367 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3558 Biowin6 (MITI Non-Linear Model): 0.0463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6695 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): 3.79E-007 Pa (2.84E-009 mm Hg) Log Koa (Koawin est ): 11.198 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.92 Octanol/air (Koa) model: 0.0387 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: 0.756 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.7467 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.090 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.396749 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.718 Hrs Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.682E+006 Log Koc: 6.226 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.548E-002 L/mol-sec Kb Half-Life at pH 8: 84.020 days Kb Half-Life at pH 7: 2.300 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.138 (BCF = 1373) log Kow used: 4.98 (estimated) Volatilization from Water: Henry LC: 1.48E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.605E+004 hours (3169 days) Half-Life from Model Lake : 8.298E+005 hours (3.457E+004 days) Removal In Wastewater Treatment: Total removal: 77.06 percent Total biodegradation: 0.67 percent Total sludge adsorption: 76.38 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 0.0275 1.37 1000 Water 8.88 1.44e+003 1000 Soil 65.1 2.88e+003 1000 Sediment 25.9 1.3e+004 0 Persistence Time: 2.23e+003 hr
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