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4,5,6-Trichloro-1,3-benzoxazole-2-thiolate
c1c2c(c(c(c1Cl)Cl)Cl)nc(o2)[S-]
InChI=1S/C7H2Cl3NOS/c8-2-1-3-6(5(10)4(2)9)11-7(13)12-3/h1H,(H,11,13)/p-1
LYAOHUVQTBMDDG-UHFFFAOYSA-M
CSID:3714697, http://www.chemspider.com/Chemical-Structure.3714697.html (accessed 13:16, Apr 26, 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) = 4.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.69 (Adapted Stein & Brown method) Melting Pt (deg C): 120.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.1E-005 (Modified Grain method) Subcooled liquid VP: 0.000272 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): 4.351 log Kow used: 4.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.1535 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.71E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.386E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.34 (KowWin est) Log Kaw used: -5.955 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.295 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0791 Biowin2 (Non-Linear Model) : 0.0013 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0169 (months ) Biowin4 (Primary Survey Model) : 2.9845 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0183 Biowin6 (MITI Non-Linear Model): 0.0047 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4662 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): 0.0363 Pa (0.000272 mm Hg) Log Koa (Koawin est ): 10.295 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.27E-005 Octanol/air (Koa) model: 0.00484 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00298 Mackay model : 0.00657 Octanol/air (Koa) model: 0.279 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4826 E-12 cm3/molecule-sec Half-Life = 7.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 86.574 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7292 Log Koc: 3.863 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 = 2.645 (BCF = 441.8) log Kow used: 4.34 (estimated) Volatilization from Water: Henry LC: 2.71E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.447E+004 hours (1436 days) Half-Life from Model Lake : 3.762E+005 hours (1.567E+004 days) Removal In Wastewater Treatment: Total removal: 47.43 percent Total biodegradation: 0.46 percent Total sludge adsorption: 46.97 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 0.109 173 1000 Water 8.36 1.44e+003 1000 Soil 85.9 2.88e+003 1000 Sediment 5.67 1.3e+004 0 Persistence Time: 2.86e+003 hr
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