Try beta.chemspider
- 6 of 6 defined stereocentres
(9beta,10alpha)-6-Fluoro-16-methylene-3,20-dioxopregna-4,6-dien-17-yl acetate
CC(=O)[C@]1(C(=C)C[C@@H]2[C@@]1(CC[C@@H]3[C@H]2C=C(C4=CC(=O)CC[C@@]34C)F)C)OC(=O)C
InChI=1S/C24H29FO4/c1-13-10-19-17-12-21(25)20-11-16(28)6-8-22(20,4)18(17)7-9-23(19,5)24(13,14(2)26)29-15(3)27/h11-12,17-19H,1,6-10H2,2-5H3/t17-,18-,19+,22+,23+,24+/m1/s1
XSSIGSNQDKHHLD-JBARXXBASA-N
CSID:148298, http://www.chemspider.com/Chemical-Structure.148298.html (accessed 09:01, Jun 5, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.82 (Adapted Stein & Brown method) Melting Pt (deg C): 189.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.48E-009 (Modified Grain method) Subcooled liquid VP: 4.96E-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): 1.366 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5232 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 : 1.75E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.657E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -7.145 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.065 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1929 Biowin2 (Non-Linear Model) : 0.0092 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7730 (months ) Biowin4 (Primary Survey Model) : 2.9941 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4825 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8726 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): 6.61E-005 Pa (4.96E-007 mm Hg) Log Koa (Koawin est ): 11.065 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0454 Octanol/air (Koa) model: 0.0285 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.621 Mackay model : 0.784 Octanol/air (Koa) model: 0.695 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 118.7776 E-12 cm3/molecule-sec Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.081 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.243500 E-17 cm3/molecule-sec Half-Life = 0.353 Days (at 7E11 mol/cm3) Half-Life = 8.480 Hrs Fraction sorbed to airborne particulates (phi): 0.702 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9575 Log Koc: 3.981 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec Kb Half-Life at pH 8: 8.104 years Kb Half-Life at pH 7: 81.039 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.318 (BCF = 208.1) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 1.75E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.695E+005 hours (2.79E+004 days) Half-Life from Model Lake : 7.304E+006 hours (3.043E+005 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.0167 1.72 1000 Water 10.3 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 2.54 1.3e+004 0 Persistence Time: 2.31e+003 hr
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