Methyl 4-(chloromethyl)-1,2,5-oxadiazole-3-carboxylate 5-oxide
ClCc1[n+]([O-])onc1C(=O)OC CopyCopied
InChI=1S/C5H5ClN2O4/c1-11-5(9)4-3(2-6)8(10)12-7-4/h2H2,1H3 CopyCopied
NEDILKQPDSCNFE-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 0.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.11 (Adapted Stein & Brown method) Melting Pt (deg C): 104.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000128 (Modified Grain method) Subcooled liquid VP: 0.000773 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): 1.71e+004 log Kow used: 0.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.907E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7182 Biowin2 (Non-Linear Model) : 0.9232 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7384 (weeks-months) Biowin4 (Primary Survey Model) : 3.6968 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4258 Biowin6 (MITI Non-Linear Model): 0.2042 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9064 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): 0.103 Pa (0.000773 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00105 Mackay model : 0.00232 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.7125 E-12 cm3/molecule-sec Half-Life = 2.270 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.236 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00169 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.07 Log Koc: 1.381 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.52 (estimated) Volatilization from Water: Henry LC: 1.91E-009 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.273E+005 hours (1.78E+004 days) Half-Life from Model Lake : 4.661E+006 hours (1.942E+005 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 0.0259 54.5 1000 Water 44.4 900 1000 Soil 55.5 1.8e+003 1000 Sediment 0.088 8.1e+003 0 Persistence Time: 995 hr
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