3-{2-[(4-Methylphenyl)sulfanyl]ethyl}-1,2,3-oxadiazol-3-ium-5-olate
Cc1ccc(cc1)SCC[n+]2cc(on2)[O-]
InChI=1S/C11H12N2O2S/c1-9-2-4-10(5-3-9)16-7-6-13-8-11(14)15-12-13/h2-5,8H,6-7H2,1H3
ABEBSOCCFCCWFY-UHFFFAOYSA-N
CSID:112144, http://www.chemspider.com/Chemical-Structure.112144.html (accessed 22:23, Apr 19, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 389.56 (Adapted Stein & Brown method) Melting Pt (deg C): 150.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.76E-007 (Modified Grain method) Subcooled liquid VP: 3.3E-006 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): 170.9 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.60E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.216E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -8.184 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.774 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8051 Biowin2 (Non-Linear Model) : 0.7549 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6563 (weeks-months) Biowin4 (Primary Survey Model) : 3.4765 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2518 Biowin6 (MITI Non-Linear Model): 0.1121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1199 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): 0.00044 Pa (3.3E-006 mm Hg) Log Koa (Koawin est ): 10.774 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00682 Octanol/air (Koa) model: 0.0146 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.198 Mackay model : 0.353 Octanol/air (Koa) model: 0.539 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.1646 E-12 cm3/molecule-sec Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.363 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.275 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5922 Log Koc: 3.772 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.294 (BCF = 19.66) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.6E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.637E+006 hours (2.349E+005 days) Half-Life from Model Lake : 6.149E+007 hours (2.562E+006 days) Removal In Wastewater Treatment: Total removal: 3.38 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 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 0.00166 2.73 1000 Water 15.3 900 1000 Soil 84.5 1.8e+003 1000 Sediment 0.148 8.1e+003 0 Persistence Time: 1.66e+003 hr
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