Try beta.chemspider
Ethyl 5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carboxylate
CCOC(=O)c1cc(on1)COc2c(cccc2Cl)Cl
InChI=1S/C13H11Cl2NO4/c1-2-18-13(17)11-6-8(20-16-11)7-19-12-9(14)4-3-5-10(12)15/h3-6H,2,7H2,1H3
BSEGVOLLEIRWRO-UHFFFAOYSA-N
CSID:2025077, http://www.chemspider.com/Chemical-Structure.2025077.html (accessed 17:55, May 14, 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) = 3.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.96 (Adapted Stein & Brown method) Melting Pt (deg C): 141.38 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.89E-006 (Modified Grain method) Subcooled liquid VP: 2.84E-005 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): 8.018 log Kow used: 3.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.27E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.805E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.62 (KowWin est) Log Kaw used: -7.285 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.905 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5383 Biowin2 (Non-Linear Model) : 0.6934 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1694 (months ) Biowin4 (Primary Survey Model) : 3.3670 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3499 Biowin6 (MITI Non-Linear Model): 0.0783 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0612 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): 0.00379 Pa (2.84E-005 mm Hg) Log Koa (Koawin est ): 10.905 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000792 Octanol/air (Koa) model: 0.0197 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0278 Mackay model : 0.0596 Octanol/air (Koa) model: 0.612 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3027 E-12 cm3/molecule-sec Half-Life = 0.748 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.974 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0437 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6068 Log Koc: 3.783 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.086 (BCF = 122) log Kow used: 3.62 (estimated) Volatilization from Water: Henry LC: 1.27E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.197E+005 hours (3.415E+004 days) Half-Life from Model Lake : 8.942E+006 hours (3.726E+005 days) Removal In Wastewater Treatment: Total removal: 16.06 percent Total biodegradation: 0.21 percent Total sludge adsorption: 15.85 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 0.00617 17.9 1000 Water 9.07 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 1.06 1.3e+004 0 Persistence Time: 2.82e+003 hr
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