Try beta.chemspider
- 1 of 3 defined stereocentres
2,2-Difluoro-N-({(5S)-3-[3-fluoro-4-(1-oxidotetrahydro-2H-thiopyran-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl}methyl)acetamide
c1cc(c(cc1N2C[C@@H](OC2=O)CNC(=O)C(F)F)F)C3CCS(=O)CC3
InChI=1S/C17H19F3N2O4S/c18-14-7-11(1-2-13(14)10-3-5-27(25)6-4-10)22-9-12(26-17(22)24)8-21-16(23)15(19)20/h1-2,7,10,12,15H,3-6,8-9H2,(H,21,23)/t10?,12-,27?/m0/s1
KLMWQFNKIMAGIG-ASWYDLKTSA-N
CSID:425896, http://www.chemspider.com/Chemical-Structure.425896.html (accessed 11:48, Jun 17, 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) = 1.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 567.67 (Adapted Stein & Brown method) Melting Pt (deg C): 244.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.15E-012 (Modified Grain method) Subcooled liquid VP: 5.1E-010 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): 101.9 log Kow used: 1.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2706.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.90E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.70 (KowWin est) Log Kaw used: -13.698 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.398 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0894 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7228 (recalcitrant) Biowin4 (Primary Survey Model) : 3.6083 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2310 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7999 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): 6.8E-008 Pa (5.1E-010 mm Hg) Log Koa (Koawin est ): 15.398 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 44.1 Octanol/air (Koa) model: 614 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 121.6528 E-12 cm3/molecule-sec Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.055 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 4925 Log Koc: 3.692 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.608 (BCF = 4.054) log Kow used: 1.70 (estimated) Volatilization from Water: Henry LC: 4.9E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.403E+012 hours (1.001E+011 days) Half-Life from Model Lake : 2.621E+013 hours (1.092E+012 days) Removal In Wastewater Treatment: Total removal: 2.05 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.95 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 8.07e-006 2.11 1000 Water 31.9 4.32e+003 1000 Soil 68 8.64e+003 1000 Sediment 0.0956 3.89e+004 0 Persistence Time: 2.35e+003 hr
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