4-(3-Fluorophenyl)-2-(methylsulfanyl)-1,3-thiazol-5-amine
CSc2nc(c1cc(F)ccc1)c(N)s2 CopyCopied
InChI=1S/C10H9FN2S2/c1-14-10-13-8(9(12)15-10)6-3-2-4-7(11)5-6/h2-5H,12H2,1H3 CopyCopied
PPMUJRWJIPHYKC-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 380.65 (Adapted Stein & Brown method) Melting Pt (deg C): 144.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-006 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 60.7 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 324.73 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.54E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.762E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -9.839 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.939 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.4106 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1262 (months ) Biowin4 (Primary Survey Model) : 3.4061 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1098 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0970 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): 0.00325 Pa (2.44E-005 mm Hg) Log Koa (Koawin est ): 12.939 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000922 Octanol/air (Koa) model: 2.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0322 Mackay model : 0.0687 Octanol/air (Koa) model: 0.994 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.7039 E-12 cm3/molecule-sec Half-Life = 1.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 19.146 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0505 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4745 Log Koc: 3.676 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 = 1.684 (BCF = 48.31) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 3.54E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.564E+008 hours (1.068E+007 days) Half-Life from Model Lake : 2.797E+009 hours (1.165E+008 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 1.85e-005 38.3 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.327 1.3e+004 0 Persistence Time: 2.72e+003 hr
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