Try beta.chemspider
- 8 of 8 defined stereocentres
(11beta,16alpha)-9-Fluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl pivalate
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C
InChI=1S/C27H37FO6/c1-15-11-19-18-8-7-16-12-17(29)9-10-24(16,5)26(18,28)20(30)13-25(19,6)27(15,33)21(31)14-34-22(32)23(2,3)4/h9-10,12,15,18-20,30,33H,7-8,11,13-14H2,1-6H3/t15-,18+,19+,20+,24+,25+,26+,27+/m1/s1
XMQRFWOHEPJZPS-JHUFMRCFSA-N
CSID:56734, http://www.chemspider.com/Chemical-Structure.56734.html (accessed 05:53, Jun 1, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 538.06 (Adapted Stein & Brown method) Melting Pt (deg C): 230.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.26E-014 (Modified Grain method) Subcooled liquid VP: 3.66E-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): 0.5476 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28307 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]: 2.588E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -9.131 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.951 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0524 Biowin2 (Non-Linear Model) : 0.0003 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3406 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7069 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5892 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3085 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): 4.88E-010 Pa (3.66E-012 mm Hg) Log Koa (Koawin est ): 12.951 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.15E+003 Octanol/air (Koa) model: 2.19 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 68.5319 E-12 cm3/molecule-sec Half-Life = 0.156 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.873 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 : 109.2 Log Koc: 2.038 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.658E-002 L/mol-sec Kb Half-Life at pH 8: 83.058 days Kb Half-Life at pH 7: 2.274 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.245 (BCF = 175.7) log Kow used: 3.82 (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: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.0271 3.18 1000 Water 6.36 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 1.68 3.89e+004 0 Persistence Time: 4.76e+003 hr
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