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- 5 of 5 defined stereocentres
(17beta)-17-Hydroxyestr-5(10)-en-3-one
C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3CCC(=O)C4
InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h14-17,20H,2-10H2,1H3/t14-,15-,16+,17+,18+/m1/s1
BAZGVDKAIHZPOH-ZBRFXRBCSA-N
CSID:205635, http://www.chemspider.com/Chemical-Structure.205635.html (accessed 06:18, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 386.90 (Adapted Stein & Brown method) Melting Pt (deg C): 146.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-008 (Modified Grain method) Subcooled liquid VP: 4.47E-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): 78.25 log Kow used: 3.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 42.276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.218E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.34 (KowWin est) Log Kaw used: -6.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.959 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5985 Biowin2 (Non-Linear Model) : 0.1250 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5181 (weeks-months) Biowin4 (Primary Survey Model) : 3.4056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4700 Biowin6 (MITI Non-Linear Model): 0.1781 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7592 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): 5.96E-005 Pa (4.47E-007 mm Hg) Log Koa (Koawin est ): 9.959 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0503 Octanol/air (Koa) model: 0.00223 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.645 Mackay model : 0.801 Octanol/air (Koa) model: 0.152 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.1387 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.929 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 120.000000 E-17 cm3/molecule-sec Half-Life = 0.010 Days (at 7E11 mol/cm3) Half-Life = 13.752 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.723 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 906.3 Log Koc: 2.957 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 = 1.873 (BCF = 74.57) log Kow used: 3.34 (estimated) Volatilization from Water: Henry LC: 5.88E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.649E+005 hours (6873 days) Half-Life from Model Lake : 1.8E+006 hours (7.498E+004 days) Removal In Wastewater Treatment: Total removal: 9.87 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.72 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 0.0087 0.204 1000 Water 18 900 1000 Soil 81.1 1.8e+003 1000 Sediment 0.897 8.1e+003 0 Persistence Time: 1.08e+003 hr
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