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Methyl (2-quinoxalinylsulfanyl)acetate
COC(=O)CSc1cnc2ccccc2n1
InChI=1S/C11H10N2O2S/c1-15-11(14)7-16-10-6-12-8-4-2-3-5-9(8)13-10/h2-6H,7H2,1H3
FFNDQVKOWUSXQC-UHFFFAOYSA-N
CSID:2044292, http://www.chemspider.com/Chemical-Structure.2044292.html (accessed 09:47, May 13, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 362.51 (Adapted Stein & Brown method) Melting Pt (deg C): 131.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.69E-006 (Modified Grain method) Subcooled liquid VP: 6.65E-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): 839 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3458 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.69E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.091E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -7.503 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.303 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8102 Biowin2 (Non-Linear Model) : 0.9773 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8217 (weeks ) Biowin4 (Primary Survey Model) : 3.7387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4498 Biowin6 (MITI Non-Linear Model): 0.3226 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4772 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): 0.00887 Pa (6.65E-005 mm Hg) Log Koa (Koawin est ): 9.303 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000338 Octanol/air (Koa) model: 0.000493 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0121 Mackay model : 0.0264 Octanol/air (Koa) model: 0.038 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3701 E-12 cm3/molecule-sec Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0192 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 311 Log Koc: 2.493 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.680E+000 L/mol-sec Kb Half-Life at pH 8: 4.774 days Kb Half-Life at pH 7: 47.740 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.685 (BCF = 4.845) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 7.69E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.165E+006 hours (4.856E+004 days) Half-Life from Model Lake : 1.271E+007 hours (5.297E+005 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 0.0153 16.7 1000 Water 25.3 360 1000 Soil 74.6 720 1000 Sediment 0.0736 3.24e+003 0 Persistence Time: 682 hr
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