2-(3-Chloro-4-fluorophenyl)-1,2-thiazol-3(2H)-one
c1cc(c(cc1n2c(=O)ccs2)Cl)F
InChI=1S/C9H5ClFNOS/c10-7-5-6(1-2-8(7)11)12-9(13)3-4-14-12/h1-5H
OOOJWRSQJXGEDS-UHFFFAOYSA-N
CSID:534721, http://www.chemspider.com/Chemical-Structure.534721.html (accessed 01:25, 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) = 1.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 349.85 (Adapted Stein & Brown method) Melting Pt (deg C): 123.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000133 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): 1857 log Kow used: 1.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4250.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiazolinone (iso-) Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.01E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.294E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.42 (KowWin est) Log Kaw used: -5.384 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.804 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3542 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0781 (months ) Biowin4 (Primary Survey Model) : 3.3645 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0895 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0005 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): 0.0177 Pa (0.000133 mm Hg) Log Koa (Koawin est ): 6.804 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000169 Octanol/air (Koa) model: 1.56E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00607 Mackay model : 0.0134 Octanol/air (Koa) model: 0.000125 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.2282 E-12 cm3/molecule-sec Half-Life = 0.752 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.021 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec Half-Life = 6.549 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.00971 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 387.2 Log Koc: 2.588 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 = 0.397 (BCF = 2.493) log Kow used: 1.42 (estimated) Volatilization from Water: Henry LC: 1.01E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8786 hours (366.1 days) Half-Life from Model Lake : 9.598E+004 hours (3999 days) Removal In Wastewater Treatment: Total removal: 1.96 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.464 16.2 1000 Water 40.9 1.44e+003 1000 Soil 58.6 2.88e+003 1000 Sediment 0.101 1.3e+004 0 Persistence Time: 1.01e+003 hr
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