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N-(5-Chloro-2-methoxyphenyl)-4-(2-naphthyl)-1,3-thiazol-2-amine
COc1ccc(cc1Nc2nc(cs2)c3ccc4ccccc4c3)Cl
InChI=1S/C20H15ClN2OS/c1-24-19-9-8-16(21)11-17(19)22-20-23-18(12-25-20)15-7-6-13-4-2-3-5-14(13)10-15/h2-12H,1H3,(H,22,23)
JZFHQQNYLCBULK-UHFFFAOYSA-N
CSID:3830344, http://www.chemspider.com/Chemical-Structure.3830344.html (accessed 01:43, Jul 6, 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) = 6.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.98 (Adapted Stein & Brown method) Melting Pt (deg C): 219.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.56E-011 (Modified Grain method) Subcooled liquid VP: 1.14E-008 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): 0.01499 log Kow used: 6.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013788 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.079E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.46 (KowWin est) Log Kaw used: -10.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.459 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2886 Biowin2 (Non-Linear Model) : 0.0203 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9888 (months ) Biowin4 (Primary Survey Model) : 3.1218 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2448 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7953 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): 1.52E-006 Pa (1.14E-008 mm Hg) Log Koa (Koawin est ): 17.459 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.97 Octanol/air (Koa) model: 7.06E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.986 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 131.5171 E-12 cm3/molecule-sec Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.976 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.051E+005 Log Koc: 5.703 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 = 4.272 (BCF = 1.869e+004) log Kow used: 6.46 (estimated) Volatilization from Water: Henry LC: 2.45E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.577E+009 hours (1.907E+008 days) Half-Life from Model Lake : 4.993E+010 hours (2.081E+009 days) Removal In Wastewater Treatment: Total removal: 93.38 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.60 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 6.48e-005 1.95 1000 Water 1.63 1.44e+003 1000 Soil 45.3 2.88e+003 1000 Sediment 53.1 1.3e+004 0 Persistence Time: 5.8e+003 hr
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