Try beta.chemspider
- 6 of 9 defined stereocentres
(6alpha,8xi,10xi,11beta,13xi,16alpha)-6,9-Difluoro-11,17-dihydroxy-16-methyl-3,20-dioxopregna-1,4-dien-21-yl pivalate
C[C@@H]1C[C@H]2C3C[C@@H](C4=CC(=O)C=CC4([C@]3([C@H](CC2([C@]1(C(=O)COC(=O)C(C)(C)C)O)C)O)F)C)F
InChI=1S/C27H36F2O6/c1-14-9-16-17-11-19(28)18-10-15(30)7-8-24(18,5)26(17,29)20(31)12-25(16,6)27(14,34)21(32)13-35-22(33)23(2,3)4/h7-8,10,14,16-17,19-20,31,34H,9,11-13H2,1-6H3/t14-,16+,17?,19+,20+,24?,25?,26+,27+/m1/s1
JWRMHDSINXPDHB-UZNGINFASA-N
CSID:15340, http://www.chemspider.com/Chemical-Structure.15340.html (accessed 19:25, May 21, 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) = 3.69 Log Kow (Exper. database match) = 3.86 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 535.84 (Adapted Stein & Brown method) Melting Pt (deg C): 229.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.75E-014 (Modified Grain method) Subcooled liquid VP: 4.31E-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): 0.392 log Kow used: 3.86 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12951 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 : 3.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.565E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.86 (exp database) Log Kaw used: -8.832 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.692 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0610 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3008 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6809 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5458 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1490 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): 5.75E-010 Pa (4.31E-012 mm Hg) Log Koa (Koawin est ): 12.692 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.22E+003 Octanol/air (Koa) model: 1.21 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 59.1360 E-12 cm3/molecule-sec Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.170 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 : 180.5 Log Koc: 2.257 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 = 2.272 (BCF = 187.2) log Kow used: 3.86 (expkow database) Volatilization from Water: Henry LC: 3.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.617E+007 hours (1.507E+006 days) Half-Life from Model Lake : 3.946E+008 hours (1.644E+007 days) Removal In Wastewater Treatment: Total removal: 24.11 percent Total biodegradation: 0.27 percent Total sludge adsorption: 23.83 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 0.0296 3.6 1000 Water 6.24 4.32e+003 1000 Soil 91.9 8.64e+003 1000 Sediment 1.84 3.89e+004 0 Persistence Time: 4.83e+003 hr
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