- 1 of 1 defined stereocentres
[(5R)-3-Isopropyl-2-oxo-1,3-oxazolidin-5-yl]methyl 4-methylbenzenesulfonate
Cc1ccc(cc1)S(=O)(=O)OC[C@H]2CN(C(=O)O2)C(C)C
InChI=1S/C14H19NO5S/c1-10(2)15-8-12(20-14(15)16)9-19-21(17,18)13-6-4-11(3)5-7-13/h4-7,10,12H,8-9H2,1-3H3/t12-/m1/s1
VSBCXARDKFKTHY-GFCCVEGCSA-N
CSID:169269, http://www.chemspider.com/Chemical-Structure.169269.html (accessed 11:06, Jun 4, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 453.16 (Adapted Stein & Brown method) Melting Pt (deg C): 181.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.65E-009 (Modified Grain method) Subcooled liquid VP: 4.1E-007 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): 132.2 log Kow used: 2.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 74.743 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.38E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.010E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.21 (KowWin est) Log Kaw used: -10.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.222 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7326 Biowin2 (Non-Linear Model) : 0.5363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3851 (weeks-months) Biowin4 (Primary Survey Model) : 3.5207 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1575 Biowin6 (MITI Non-Linear Model): 0.0079 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2970 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): 5.47E-005 Pa (4.1E-007 mm Hg) Log Koa (Koawin est ): 12.222 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0549 Octanol/air (Koa) model: 0.409 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.665 Mackay model : 0.814 Octanol/air (Koa) model: 0.97 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.1437 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.759 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4539 Log Koc: 3.657 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 = 1.004 (BCF = 10.09) log Kow used: 2.21 (estimated) Volatilization from Water: Henry LC: 2.38E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.355E+008 hours (1.814E+007 days) Half-Life from Model Lake : 4.751E+009 hours (1.979E+008 days) Removal In Wastewater Treatment: Total removal: 2.49 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.39 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 7.77e-005 7.52 1000 Water 19.6 900 1000 Soil 80.3 1.8e+003 1000 Sediment 0.0995 8.1e+003 0 Persistence Time: 1.52e+003 hr
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