Try beta.chemspider
- 3 of 8 defined stereocentres
Fluoromethyl (8xi,10xi,11beta,13xi,14xi,16beta)-9-fluoro-11-hydroxy-16-methyl-3-oxo-17-[(propoxycarbonyl)oxy]androsta-1,4-diene-17-carboxylate
FCOC(=O)C1(OC(=O)OCCC)[C@H](CC2C4[C@](F)([C@@H](O)CC12C)C/3(/C=C\C(=O)\C=C\3CC4)C)C
InChI=1S/C26H34F2O7/c1-5-10-33-22(32)35-26(21(31)34-14-27)15(2)11-19-18-7-6-16-12-17(29)8-9-23(16,3)25(18,28)20(30)13-24(19,26)4/h8-9,12,15,18-20,30H,5-7,10-11,13-14H2,1-4H3/t15-,18?,19?,20-,23?,24?,25-,26?/m0/s1
YDEBGWASXMHXIR-XLHKAFBZSA-N
CSID:8349917, http://www.chemspider.com/Chemical-Structure.8349917.html (accessed 17:12, May 16, 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) = 3.13 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 529.42 (Adapted Stein & Brown method) Melting Pt (deg C): 226.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-013 (Modified Grain method) Subcooled liquid VP: 2.34E-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): 5.193 log Kow used: 3.13 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56257 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 : 2.17E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.038E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.13 (KowWin est) Log Kaw used: -10.052 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.182 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1152 Biowin2 (Non-Linear Model) : 0.0020 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5311 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8538 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4599 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3713 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): 3.12E-009 Pa (2.34E-011 mm Hg) Log Koa (Koawin est ): 13.182 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 962 Octanol/air (Koa) model: 3.73 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 65.9864 E-12 cm3/molecule-sec Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.945 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 : 1.194E+004 Log Koc: 4.077 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.577E+001 L/mol-sec Kb Half-Life at pH 8: 12.209 hours Kb Half-Life at pH 7: 5.087 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.709 (BCF = 51.15) log Kow used: 3.13 (estimated) Volatilization from Water: Henry LC: 2.17E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.012E+008 hours (2.505E+007 days) Half-Life from Model Lake : 6.559E+009 hours (2.733E+008 days) Removal In Wastewater Treatment: Total removal: 6.96 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.83 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 0.0286 3.28 1000 Water 8.24 4.32e+003 1000 Soil 91.4 8.64e+003 1000 Sediment 0.325 3.89e+004 0 Persistence Time: 4.31e+003 hr
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