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Methyl 6,7-dichloro-3-{[(3,4,5-trimethoxybenzoyl)oxy]methyl}-2-quinoxalinecarboxylate 1-oxide
COc1cc(cc(c1OC)OC)C(=O)OCc2c([n+](c3cc(c(cc3n2)Cl)Cl)[O-])C(=O)OC
InChI=1S/C21H18Cl2N2O8/c1-29-16-5-10(6-17(30-2)19(16)31-3)20(26)33-9-14-18(21(27)32-4)25(28)15-8-12(23)11(22)7-13(15)24-14/h5-8H,9H2,1-4H3
SITMKWKQUCWXLW-UHFFFAOYSA-N
CSID:2581782, http://www.chemspider.com/Chemical-Structure.2581782.html (accessed 19:09, Apr 23, 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) = 2.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 576.53 (Adapted Stein & Brown method) Melting Pt (deg C): 248.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.98E-014 (Modified Grain method) Subcooled liquid VP: 2.66E-011 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): 2.901 log Kow used: 2.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.28486 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.256E-014 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) : 0.8896 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7909 (months ) Biowin4 (Primary Survey Model) : 3.4874 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4940 Biowin6 (MITI Non-Linear Model): 0.0473 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2019 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): 3.55E-009 Pa (2.66E-011 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 846 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.8952 E-12 cm3/molecule-sec Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.522 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.341E+004 Log Koc: 4.127 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.635E-001 L/mol-sec Kb Half-Life at pH 8: 17.307 days Kb Half-Life at pH 7: 173.066 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.467 (BCF = 29.3) log Kow used: 2.81 (estimated) Volatilization from Water: Henry LC: 2.26E-014 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.794E+010 hours (2.414E+009 days) Half-Life from Model Lake : 6.321E+011 hours (2.634E+010 days) Removal In Wastewater Treatment: Total removal: 4.36 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.25 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 0.00627 5.04 1000 Water 12 1.44e+003 1000 Soil 87.8 2.88e+003 1000 Sediment 0.195 1.3e+004 0 Persistence Time: 2.51e+003 hr
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