Try beta.chemspider
Methyl 4-{[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]amino}benzoate
Cc1c(nc(s1)Nc2ccc(cc2)C(=O)OC)c3ccc(cc3)Cl
InChI=1S/C18H15ClN2O2S/c1-11-16(12-3-7-14(19)8-4-12)21-18(24-11)20-15-9-5-13(6-10-15)17(22)23-2/h3-10H,1-2H3,(H,20,21)
VFTSPBIZPXLWMF-UHFFFAOYSA-N
CSID:885033, http://www.chemspider.com/Chemical-Structure.885033.html (accessed 12:11, Jun 16, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.41 (Adapted Stein & Brown method) Melting Pt (deg C): 203.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-009 (Modified Grain method) Subcooled liquid VP: 8.08E-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): 0.02631 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090333 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.02E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.866E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -10.908 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.138 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3894 Biowin2 (Non-Linear Model) : 0.2054 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1300 (months ) Biowin4 (Primary Survey Model) : 3.2167 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0556 Biowin6 (MITI Non-Linear Model): 0.0039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8869 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): 1.08E-005 Pa (8.08E-008 mm Hg) Log Koa (Koawin est ): 17.138 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.278 Octanol/air (Koa) model: 3.37E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.91 Mackay model : 0.957 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.8273 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.576 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.933 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.849E+004 Log Koc: 4.686 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.537E-003 L/mol-sec Kb Half-Life at pH 8: 4.841 years Kb Half-Life at pH 7: 48.405 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.095 (BCF = 1.245e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 3.02E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.673E+009 hours (1.53E+008 days) Half-Life from Model Lake : 4.006E+010 hours (1.669E+009 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 1.16e-005 5.15 1000 Water 1.94 1.44e+003 1000 Soil 47.3 2.88e+003 1000 Sediment 50.8 1.3e+004 0 Persistence Time: 5.56e+003 hr
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