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5-Ethyl-4-hydroxy-4,5-dimethyl-3-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1,3-oxazolidin-2-one
CCC1(C(N(C(=O)O1)CCCn2ccnc2C)(C)O)C
InChI=1S/C14H23N3O3/c1-5-13(3)14(4,19)17(12(18)20-13)9-6-8-16-10-7-15-11(16)2/h7,10,19H,5-6,8-9H2,1-4H3
FFXLRBQDSKMLFV-UHFFFAOYSA-N
CSID:4212631, http://www.chemspider.com/Chemical-Structure.4212631.html (accessed 21:59, Apr 26, 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) = 2.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.24 (Adapted Stein & Brown method) Melting Pt (deg C): 192.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.96E-011 (Modified Grain method) Subcooled liquid VP: 3.95E-009 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): 107.1 log Kow used: 2.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2206.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.03E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.406E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.54 (KowWin est) Log Kaw used: -10.783 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3799 Biowin2 (Non-Linear Model) : 0.0549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0316 (months ) Biowin4 (Primary Survey Model) : 3.2600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2237 Biowin6 (MITI Non-Linear Model): 0.1134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5298 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): 5.27E-007 Pa (3.95E-009 mm Hg) Log Koa (Koawin est ): 13.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.7 Octanol/air (Koa) model: 5.16 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.995 Mackay model : 0.998 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 110.1357 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.165 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.996 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 65.93 Log Koc: 1.819 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 = 1.254 (BCF = 17.95) log Kow used: 2.54 (estimated) Volatilization from Water: Henry LC: 4.03E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.437E+009 hours (1.015E+008 days) Half-Life from Model Lake : 2.658E+010 hours (1.108E+009 days) Removal In Wastewater Treatment: Total removal: 3.21 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.11 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 0.000654 2.33 1000 Water 14.3 1.44e+003 1000 Soil 85.6 2.88e+003 1000 Sediment 0.132 1.3e+004 0 Persistence Time: 2.38e+003 hr
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