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Ethyl {2-[(4-chloro-3-nitrobenzoyl)amino]-1,3-thiazol-4-yl}acetate
CCOC(=O)Cc1csc(n1)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl
InChI=1S/C14H12ClN3O5S/c1-2-23-12(19)6-9-7-24-14(16-9)17-13(20)8-3-4-10(15)11(5-8)18(21)22/h3-5,7H,2,6H2,1H3,(H,16,17,20)
QEKOJJYXXWURDT-UHFFFAOYSA-N
CSID:2068054, http://www.chemspider.com/Chemical-Structure.2068054.html (accessed 14:02, May 21, 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) = 3.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 536.61 (Adapted Stein & Brown method) Melting Pt (deg C): 229.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.03E-011 (Modified Grain method) Subcooled liquid VP: 3.21E-009 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): 1.998 log Kow used: 3.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10.175 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.86E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.943E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.49 (KowWin est) Log Kaw used: -15.441 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.931 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5230 Biowin2 (Non-Linear Model) : 0.6414 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0170 (months ) Biowin4 (Primary Survey Model) : 3.4064 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0720 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7334 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): 4.28E-007 Pa (3.21E-009 mm Hg) Log Koa (Koawin est ): 18.931 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.01 Octanol/air (Koa) model: 2.09E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.3222 E-12 cm3/molecule-sec Half-Life = 3.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 38.634 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 586.1 Log Koc: 2.768 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.026E-001 L/mol-sec Kb Half-Life at pH 8: 39.599 days Kb Half-Life at pH 7: 1.084 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.988 (BCF = 97.31) log Kow used: 3.49 (estimated) Volatilization from Water: Henry LC: 8.86E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.271E+014 hours (5.295E+012 days) Half-Life from Model Lake : 1.386E+015 hours (5.776E+013 days) Removal In Wastewater Treatment: Total removal: 12.81 percent Total biodegradation: 0.18 percent Total sludge adsorption: 12.62 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 1.8e-008 77.3 1000 Water 9.22 1.44e+003 1000 Soil 90 2.88e+003 1000 Sediment 0.774 1.3e+004 0 Persistence Time: 2.83e+003 hr
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