Try beta.chemspider
- 9 of 9 defined stereocentres
Methyl (6alpha,9beta,11beta,16alpha,17alpha)-6-fluoro-17-hydroxy-16-methyl-3-oxo-9,11-epoxyandrosta-1,4-diene-17-carboxylate
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]35[C@@H](O5)C[C@@]2([C@]1(C(=O)OC)O)C)C)F
InChI=1S/C22H27FO5/c1-11-7-13-14-9-16(23)15-8-12(24)5-6-19(15,2)22(14)17(28-22)10-20(13,3)21(11,26)18(25)27-4/h5-6,8,11,13-14,16-17,26H,7,9-10H2,1-4H3/t11-,13+,14+,16+,17+,19+,20+,21+,22-/m1/s1
NTXWDGZARMDJOF-OGFJZFRXSA-N
CSID:9999965, http://www.chemspider.com/Chemical-Structure.9999965.html (accessed 20:33, Apr 25, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 443.85 (Adapted Stein & Brown method) Melting Pt (deg C): 186.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.91E-010 (Modified Grain method) Subcooled liquid VP: 9.3E-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): 779.8 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 132.97 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.45E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.258E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -8.652 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.012 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3404 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5969 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8676 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4429 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6798 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): 1.24E-006 Pa (9.3E-009 mm Hg) Log Koa (Koawin est ): 10.012 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.42 Octanol/air (Koa) model: 0.00252 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.989 Mackay model : 0.995 Octanol/air (Koa) model: 0.168 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 64.7426 E-12 cm3/molecule-sec Half-Life = 0.165 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.982 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec Half-Life = 0.873 Days (at 7E11 mol/cm3) Half-Life = 20.955 Hrs Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 168.5 Log Koc: 2.227 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.368E-002 L/mol-sec Kb Half-Life at pH 8: 149.445 days Kb Half-Life at pH 7: 4.092 years Total Ka (acid-catalyzed) at 25 deg C : 8.834E-002 L/mol-sec Ka Half-Life at pH 7: 2.486 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.349 (BCF = 2.232) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 5.45E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.123E+007 hours (8.845E+005 days) Half-Life from Model Lake : 2.316E+008 hours (9.649E+006 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 0.0327 3.33 1000 Water 42.2 4.32e+003 1000 Soil 57.7 8.64e+003 1000 Sediment 0.103 3.89e+004 0 Persistence Time: 1.65e+003 hr
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