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4,5,6-Trichloro-1,3-benzoxazol-2-olate
c1c2c(c(c(c1Cl)Cl)Cl)nc(o2)[O-]
InChI=1S/C7H2Cl3NO2/c8-2-1-3-6(5(10)4(2)9)11-7(12)13-3/h1H,(H,11,12)/p-1
OOXHZCGBJSGVTN-UHFFFAOYSA-M
CSID:2803599, http://www.chemspider.com/Chemical-Structure.2803599.html (accessed 10:47, May 4, 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) = 3.92 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 333.11 (Adapted Stein & Brown method) Melting Pt (deg C): 123.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.96E-006 (Modified Grain method) Subcooled liquid VP: 9.53E-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): 12.25 log Kow used: 3.92 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1376.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.91E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.551E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.92 (KowWin est) Log Kaw used: -8.925 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2026 Biowin2 (Non-Linear Model) : 0.0040 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1088 (months ) Biowin4 (Primary Survey Model) : 3.0474 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0937 Biowin6 (MITI Non-Linear Model): 0.0120 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3854 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): 0.0127 Pa (9.53E-005 mm Hg) Log Koa (Koawin est ): 12.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000236 Octanol/air (Koa) model: 1.72 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00846 Mackay model : 0.0185 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.0137 E-12 cm3/molecule-sec Half-Life = 3.549 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 42.589 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0135 (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 = 2.320 (BCF = 208.8) log Kow used: 3.92 (estimated) Volatilization from Water: Henry LC: 2.91E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.107E+007 hours (1.295E+006 days) Half-Life from Model Lake : 3.389E+008 hours (1.412E+007 days) Removal In Wastewater Treatment: Total removal: 26.55 percent Total biodegradation: 0.29 percent Total sludge adsorption: 26.26 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 0.000138 85.2 1000 Water 8.59 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 2.12 1.3e+004 0 Persistence Time: 2.91e+003 hr
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