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Ethyl [2,4-dichloro-6-(1,2-oxazol-5-yl)phenoxy]acetate
CCOC(=O)COc1c(cc(cc1Cl)Cl)c2ccno2
InChI=1S/C13H11Cl2NO4/c1-2-18-12(17)7-19-13-9(11-3-4-16-20-11)5-8(14)6-10(13)15/h3-6H,2,7H2,1H3
OCUPZMOWTZMNLZ-UHFFFAOYSA-N
CSID:732881, http://www.chemspider.com/Chemical-Structure.732881.html (accessed 11:33, Jun 10, 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) = 3.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 392.05 (Adapted Stein & Brown method) Melting Pt (deg C): 147.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.3E-007 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 12.81 log Kow used: 3.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.045 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.16E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.370E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.38 (KowWin est) Log Kaw used: -6.889 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.269 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) : 0.4550 Biowin6 (MITI Non-Linear Model): 0.1288 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0279 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): 0.00173 Pa (1.3E-005 mm Hg) Log Koa (Koawin est ): 10.269 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00173 Octanol/air (Koa) model: 0.00456 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0588 Mackay model : 0.122 Octanol/air (Koa) model: 0.267 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.1733 E-12 cm3/molecule-sec Half-Life = 0.812 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.743 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0902 (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 : 4.205E+000 L/mol-sec Kb Half-Life at pH 8: 1.908 days Kb Half-Life at pH 7: 19.076 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.903 (BCF = 79.94) log Kow used: 3.38 (estimated) Volatilization from Water: Henry LC: 3.16E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.294E+005 hours (1.373E+004 days) Half-Life from Model Lake : 3.594E+006 hours (1.497E+005 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.16 percent Total sludge adsorption: 10.41 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 0.0158 19.5 1000 Water 9.63 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.612 1.3e+004 0 Persistence Time: 2.73e+003 hr
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