- 9 of 9 defined stereocentres
(6alpha,11beta,16alpha)-6-Fluoro-11-hydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl hexanoate
CCCCCC(=O)OCC(=O)[C@H]1[C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2C[C@@H](C4=CC(=O)C=C[C@]34C)F)O)C)C
InChI=1S/C28H39FO5/c1-5-6-7-8-24(33)34-15-23(32)25-16(2)11-19-18-13-21(29)20-12-17(30)9-10-27(20,3)26(18)22(31)14-28(19,25)4/h9-10,12,16,18-19,21-22,25-26,31H,5-8,11,13-15H2,1-4H3/t16-,18+,19+,21+,22+,25-,26-,27+,28+/m1/s1
WHZRCUIISKRTJL-YTZKRAOUSA-N
CSID:16735815, http://www.chemspider.com/Chemical-Structure.16735815.html (accessed 23:52, Apr 19, 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) = 4.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.86 (Adapted Stein & Brown method) Melting Pt (deg C): 229.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.42E-014 (Modified Grain method) Subcooled liquid VP: 1.48E-011 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): 0.8665 log Kow used: 4.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.25302 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 : 1.54E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.789E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.20 (KowWin est) Log Kaw used: -11.201 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.401 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6087 Biowin2 (Non-Linear Model) : 0.2607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2796 (weeks-months) Biowin4 (Primary Survey Model) : 3.4391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6067 Biowin6 (MITI Non-Linear Model): 0.0008 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1221 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): 1.97E-009 Pa (1.48E-011 mm Hg) Log Koa (Koawin est ): 15.401 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.52E+003 Octanol/air (Koa) model: 618 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.6073 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.818 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 : 6604 Log Koc: 3.820 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.036E+000 L/mol-sec Kb Half-Life at pH 8: 7.744 days Kb Half-Life at pH 7: 77.443 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.536 (BCF = 343.8) log Kow used: 4.20 (estimated) Volatilization from Water: Henry LC: 1.54E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.283E+009 hours (3.451E+008 days) Half-Life from Model Lake : 9.036E+010 hours (3.765E+009 days) Removal In Wastewater Treatment: Total removal: 39.94 percent Total biodegradation: 0.40 percent Total sludge adsorption: 39.54 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 0.051 3.1 1000 Water 13 900 1000 Soil 82.1 1.8e+003 1000 Sediment 4.89 8.1e+003 0 Persistence Time: 1.49e+003 hr
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