- 6 of 6 defined stereocentres
(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol
C#C[C@]5(O)CC[C@H]4[C@H]3[C@@H]([C@@]2(/C(=C\c1oncc1C2)CC3)C)CC[C@@]45C CopyCopied
InChI=1S/C22H27NO2/c1-4-22(24)10-8-18-16-6-5-15-11-19-14(13-23-25-19)12-20(15,2)17(16)7-9-21(18,22)3/h1,11,13,16-18,24H,5-10,12H2,2-3H3/t16-,17+,18+,20+,21+,22+/m1/s1 CopyCopied
POZRVZJJTULAOH-LHZXLZLDSA-N CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts
Danazol [Wiki]
(17a)-Pregna-2,4-dien-20-yno[2,3-d]isoxazol-17-ol
(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethinyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol
(1R,3aS,3bR,10aR,10bS,12aS)-1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d][1,2]oxazol-1-ol [ACD/IUPAC Name]
(1R,3aS,3bR,10aR,10bS,12aS)-1-ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol
(1R,3aS,3bR,10aR,10bS,12aS)-1-éthynyl-10a,12a-diméthyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodécahydro-1H-cyclopenta[7,8]phénanthro[3,2-d]isoxazol-1-ol
17a-Ethynyl-17b-hydroxy-4-androsteno[2,3-d]isoxazole
17a-Pregn-4-en-20-yno[2,3-d]isoxazol-17-ol
1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol, 1-ethynyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-10a,12a-dimethyl-, (1R,3aS,3bR,10aR,10bS,12aS)-
241-270-1 [EINECS]
danazolum [INN_la]
Danzol
(1S,2R,13R,14S,17R,18S)-17-ethynyl-2,18-dimethyl-7-oxa-6-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-trien-17-ol
[1,2]oxazolo[4',5':2,3]-17α-pregn-4-en-20-yn-17-ol
17230-88-5 [RN]
17-α-2,4-Pregnadien-20-yno(2,3-d)isoxazol-17-ol
17-α-Pregn-4-en-20-yno(2,3-d)isoxazol-17-ol
17α-Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol}
17α-Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol
17-α-Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol
1-Ethynyl-10a,12a-dimethyl-2,3,3a,3b,4,5,10,10a,10b,11,12,12a-dodecahydro-1H-cyclopenta[7,8]phenanthro[3,2-d]isoxazol-1-ol
4851114 [Beilstein]
anatrol
Chronogyn
Cyclomen
Danazol [USAN:BAN:INN:JAN] [INN] [JAN] [USAN]
Danazole
danazolum [Latin]
Danocrine
Danocrine (TN)
Danokrin
Danol
Ladogal
Panacrine
Pregna-2, {4-dien-20-yno[2,3-d]isoxazol-17-ol,} (17α)-
Pregna-2,4-dien-20-yno(2,3-d)isoxazol-17-ol,(17α)-
Win 17, 757
WIN 17,757
WIN-17757
Winobanin
AIDS128400 [DBID]
AIDS-128400 [DBID]
CCRIS 6747 [DBID]
D00289 [DBID]
NSC 270916 [DBID]
NSC270916 [DBID]
Prestwick_150 [DBID]
Prestwick0_000105 [DBID]
Prestwick1_000105 [DBID]
SPBio_002029 [DBID]
WIN 17757 [DBID]
ZINC03881958 [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) = 4.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.12 (Adapted Stein & Brown method) Melting Pt (deg C): 173.89 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.1E-010 (Modified Grain method) MP (exp database): 225.6 deg C Subcooled liquid VP: 5.8E-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): 1.883 log Kow used: 4.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.12 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Propargyl Alc-hindered Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.668E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.21 (KowWin est) Log Kaw used: -7.536 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.746 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0898 Biowin2 (Non-Linear Model) : 0.0017 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7422 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8320 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0263 Biowin6 (MITI Non-Linear Model): 0.0072 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2182 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): 7.73E-006 Pa (5.8E-008 mm Hg) Log Koa (Koawin est ): 11.746 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.388 Octanol/air (Koa) model: 0.137 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.933 Mackay model : 0.969 Octanol/air (Koa) model: 0.916 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 135.3992 E-12 cm3/molecule-sec Half-Life = 0.079 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.948 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.653000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.014 Hrs Fraction sorbed to airborne particulates (phi): 0.951 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.74E+005 Log Koc: 5.438 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 = 2.539 (BCF = 346.1) log Kow used: 4.21 (estimated) Volatilization from Water: Henry LC: 7.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.511E+006 hours (6.294E+004 days) Half-Life from Model Lake : 1.648E+007 hours (6.866E+005 days) Removal In Wastewater Treatment: Total removal: 40.46 percent Total biodegradation: 0.40 percent Total sludge adsorption: 40.06 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 0.00852 0.977 1000 Water 5.88 4.32e+003 1000 Soil 89.8 8.64e+003 1000 Sediment 4.35 3.89e+004 0 Persistence Time: 4.92e+003 hr
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