Try beta.chemspider
- 2 of 2 defined stereocentres
(5R)-5-(Methoxymethyl)-3-{4-[(3R)-4,4,4-trifluoro-3-hydroxybutoxy]phenyl}-1,3-oxazolidin-2-one
COC[C@H]1CN(C(=O)O1)c2ccc(cc2)OCC[C@H](C(F)(F)F)O
InChI=1S/C15H18F3NO5/c1-22-9-12-8-19(14(21)24-12)10-2-4-11(5-3-10)23-7-6-13(20)15(16,17)18/h2-5,12-13,20H,6-9H2,1H3/t12-,13-/m1/s1
IALVDLPLCLFBCF-CHWSQXEVSA-N
CSID:54811, http://www.chemspider.com/Chemical-Structure.54811.html (accessed 17:38, 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) = 2.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 426.13 (Adapted Stein & Brown method) Melting Pt (deg C): 158.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.35E-009 (Modified Grain method) Subcooled liquid VP: 3.14E-008 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): 48.76 log Kow used: 2.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.72 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.273E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.47 (KowWin est) Log Kaw used: -11.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.772 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0836 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9608 (months ) Biowin4 (Primary Survey Model) : 3.4598 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2025 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2599 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): 4.19E-006 Pa (3.14E-008 mm Hg) Log Koa (Koawin est ): 13.772 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.717 Octanol/air (Koa) model: 14.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.963 Mackay model : 0.983 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.3789 E-12 cm3/molecule-sec Half-Life = 0.236 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.828 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.973 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.2 Log Koc: 1.283 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 = 0.551 (BCF = 3.555) log Kow used: 2.47 (estimated) Volatilization from Water: Henry LC: 1.22E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.969E+009 hours (3.737E+008 days) Half-Life from Model Lake : 9.785E+010 hours (4.077E+009 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.91 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 2.34e-005 5.66 1000 Water 15 1.44e+003 1000 Soil 84.8 2.88e+003 1000 Sediment 0.122 1.3e+004 0 Persistence Time: 2.34e+003 hr
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