Try beta.chemspider
- 8 of 8 defined stereocentres
2-Oxohexyl (11beta,16alpha,17alpha)-9-fluoro-11,17-dihydroxy-16-methyl-3-oxoandrosta-1,4-diene-17-carboxylate
CCCCC(=O)COC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)O
InChI=1S/C27H37FO6/c1-5-6-7-19(30)15-34-23(32)27(33)16(2)12-21-20-9-8-17-13-18(29)10-11-24(17,3)26(20,28)22(31)14-25(21,27)4/h10-11,13,16,20-22,31,33H,5-9,12,14-15H2,1-4H3/t16-,20+,21+,22+,24+,25+,26+,27+/m1/s1
KHBMIILFRGOUOQ-RJXHKNTRSA-N
CSID:92409, http://www.chemspider.com/Chemical-Structure.92409.html (accessed 00:35, May 10, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 549.66 (Adapted Stein & Brown method) Melting Pt (deg C): 235.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.25E-015 (Modified Grain method) Subcooled liquid VP: 1.55E-012 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): 5.495 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 43.979 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.81E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.415E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -9.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2399 Biowin2 (Non-Linear Model) : 0.0108 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8510 (months ) Biowin4 (Primary Survey Model) : 3.1294 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6690 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.0549 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): 2.07E-010 Pa (1.55E-012 mm Hg) Log Koa (Koawin est ): 11.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.45E+004 Octanol/air (Koa) model: 0.148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.922 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.5354 E-12 cm3/molecule-sec Half-Life = 0.144 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.722 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): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 162.9 Log Koc: 2.212 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.381E-001 L/mol-sec Kb Half-Life at pH 8: 9.572 days Kb Half-Life at pH 7: 95.715 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.342 (BCF = 21.97) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 1.81E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.062E+007 hours (2.942E+006 days) Half-Life from Model Lake : 7.704E+008 hours (3.21E+007 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.0798 2.96 1000 Water 17.9 1.44e+003 1000 Soil 81.8 2.88e+003 1000 Sediment 0.206 1.3e+004 0 Persistence Time: 1.52e+003 hr
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