2-(2-Chlorobenzyl)-4,4-dimethyl-1,2-oxazolidin-3-one
CC1(CON(C1=O)Cc2ccccc2Cl)C
InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3
KIEDNEWSYUYDSN-UHFFFAOYSA-N
CSID:49469, http://www.chemspider.com/Chemical-Structure.49469.html (accessed 01:09, Mar 19, 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) = 2.86 Log Kow (Exper. database match) = 2.50 Exper. Ref: Tomlin,C (1994) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.07 (Adapted Stein & Brown method) Melting Pt (deg C): 132.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00701 (Mean VP of Antoine & Grain methods) MP (exp database): 25 deg C BP (exp database): 275 deg C VP (exp database): 1.44E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 197.5 log Kow used: 2.50 (expkow database) no-melting pt equation used Water Sol (Exper. database match) = 1100 mg/L (25 deg C) Exper. Ref: SHIU,WY ET AL. (1990) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 169.18 mg/L Wat Sol (Exper. database match) = 1100.00 Exper. Ref: SHIU,WY ET AL. (1990) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.32E-010 atm-m3/mole Group Method: Incomplete Exper Database: 4.13E-08 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.119E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.50 (exp database) Log Kaw used: -5.773 (exp database) Log Koa (KOAWIN v1.10 estimate): 8.273 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2671 Biowin2 (Non-Linear Model) : 0.0158 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2507 (weeks-months) Biowin4 (Primary Survey Model) : 3.1831 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0705 Biowin6 (MITI Non-Linear Model): 0.0270 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5686 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): 0.0192 Pa (0.000144 mm Hg) Log Koa (Koawin est ): 8.273 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000156 Octanol/air (Koa) model: 4.6E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00561 Mackay model : 0.0123 Octanol/air (Koa) model: 0.00367 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.9809 E-12 cm3/molecule-sec Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00898 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4770 Log Koc: 3.679 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 = 1.225 (BCF = 16.79) log Kow used: 2.50 (expkow database) Volatilization from Water: Henry LC: 4.13E-008 atm-m3/mole (Henry experimental database) Half-Life from Model River: 2.195E+004 hours (914.6 days) Half-Life from Model Lake : 2.396E+005 hours (9983 days) Removal In Wastewater Treatment: Total removal: 3.10 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.99 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 0.204 11.7 1000 Water 18.9 900 1000 Soil 80.8 1.8e+003 1000 Sediment 0.155 8.1e+003 0 Persistence Time: 1.27e+003 hr
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