Ethyl (2-{[(4-bromophenoxy)acetyl]amino}-1,3-thiazol-4-yl)acetate
CCOC(=O)Cc1csc(n1)NC(=O)COc2ccc(cc2)Br
InChI=1S/C15H15BrN2O4S/c1-2-21-14(20)7-11-9-23-15(17-11)18-13(19)8-22-12-5-3-10(16)4-6-12/h3-6,9H,2,7-8H2,1H3,(H,17,18,19)
SBMNFUFGJXJBHH-UHFFFAOYSA-N
CSID:998238, http://www.chemspider.com/Chemical-Structure.998238.html (accessed 12:23, Mar 28, 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) = 4.05 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.59 (Adapted Stein & Brown method) Melting Pt (deg C): 220.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.52E-011 (Modified Grain method) Subcooled liquid VP: 1.04E-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): 1.082 log Kow used: 4.05 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 37.245 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.137E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.05 (KowWin est) Log Kaw used: -14.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.167 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0180 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1339 (months ) Biowin4 (Primary Survey Model) : 3.5612 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4413 Biowin6 (MITI Non-Linear Model): 0.1841 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0085 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): 1.39E-006 Pa (1.04E-008 mm Hg) Log Koa (Koawin est ): 18.167 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.16 Octanol/air (Koa) model: 3.61E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.987 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.6024 E-12 cm3/molecule-sec Half-Life = 0.786 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.436 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 923.7 Log Koc: 2.966 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 = 2.417 (BCF = 261) log Kow used: 4.05 (estimated) Volatilization from Water: Henry LC: 1.87E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.256E+012 hours (2.607E+011 days) Half-Life from Model Lake : 6.825E+013 hours (2.844E+012 days) Removal In Wastewater Treatment: Total removal: 32.40 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.06 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 1.08e-007 18.9 1000 Water 8.43 1.44e+003 1000 Soil 88.7 2.88e+003 1000 Sediment 2.85 1.3e+004 0 Persistence Time: 2.94e+003 hr
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