- 1 of 1 defined stereocentres
(5R)-3-{4-[(3-Chlorobenzyl)oxy]phenyl}-5-[(methylamino)methyl]-1,3-oxazolidin-2-one
CNC[C@@H]1CN(C(=O)O1)c2ccc(cc2)OCc3cccc(c3)Cl
InChI=1S/C18H19ClN2O3/c1-20-10-17-11-21(18(22)24-17)15-5-7-16(8-6-15)23-12-13-3-2-4-14(19)9-13/h2-9,17,20H,10-12H2,1H3/t17-/m1/s1
KYXSTSXVEXKFJI-QGZVFWFLSA-N
CSID:150582, http://www.chemspider.com/Chemical-Structure.150582.html (accessed 20:40, Mar 28, 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) = 4.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 479.28 (Adapted Stein & Brown method) Melting Pt (deg C): 199.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-009 (Modified Grain method) Subcooled liquid VP: 9.13E-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): 16.08 log Kow used: 4.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.3432 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.09E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.718E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.23 (KowWin est) Log Kaw used: -11.068 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.298 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7653 Biowin2 (Non-Linear Model) : 0.6073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1458 (months ) Biowin4 (Primary Survey Model) : 3.4961 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0364 Biowin6 (MITI Non-Linear Model): 0.0077 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1158 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): 1.22E-005 Pa (9.13E-008 mm Hg) Log Koa (Koawin est ): 15.298 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.246 Octanol/air (Koa) model: 488 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.899 Mackay model : 0.952 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 109.8344 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.925 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.003E+004 Log Koc: 4.001 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 = 2.558 (BCF = 361) log Kow used: 4.23 (estimated) Volatilization from Water: Henry LC: 2.09E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.217E+009 hours (2.174E+008 days) Half-Life from Model Lake : 5.691E+010 hours (2.371E+009 days) Removal In Wastewater Treatment: Total removal: 41.52 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.11 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 1.32e-005 2.34 1000 Water 8.17 1.44e+003 1000 Soil 87.6 2.88e+003 1000 Sediment 4.27 1.3e+004 0 Persistence Time: 2.99e+003 hr
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