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Ethyl 2-[(2-thienylcarbonyl)amino]benzoate
CCOC(=O)c1ccccc1NC(=O)c2cccs2
InChI=1S/C14H13NO3S/c1-2-18-14(17)10-6-3-4-7-11(10)15-13(16)12-8-5-9-19-12/h3-9H,2H2,1H3,(H,15,16)
NGIPFNFQFBJHSJ-UHFFFAOYSA-N
CSID:590205, http://www.chemspider.com/Chemical-Structure.590205.html (accessed 22:20, Apr 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) = 3.64 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 445.19 (Adapted Stein & Brown method) Melting Pt (deg C): 187.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.31E-008 (Modified Grain method) Subcooled liquid VP: 6.47E-007 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): 13.36 log Kow used: 3.64 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 58.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.552E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.64 (KowWin est) Log Kaw used: -9.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.274 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0008 Biowin2 (Non-Linear Model) : 0.9972 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6767 (weeks-months) Biowin4 (Primary Survey Model) : 3.8849 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4708 Biowin6 (MITI Non-Linear Model): 0.3099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2815 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): 8.63E-005 Pa (6.47E-007 mm Hg) Log Koa (Koawin est ): 13.274 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0348 Octanol/air (Koa) model: 4.61 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.557 Mackay model : 0.736 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3630 E-12 cm3/molecule-sec Half-Life = 0.745 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.936 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.646 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 173.7 Log Koc: 2.240 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec Kb Half-Life at pH 8: 212.462 days Kb Half-Life at pH 7: 5.817 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.100 (BCF = 125.9) log Kow used: 3.64 (estimated) Volatilization from Water: Henry LC: 5.68E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.71E+008 hours (7.126E+006 days) Half-Life from Model Lake : 1.866E+009 hours (7.774E+007 days) Removal In Wastewater Treatment: Total removal: 16.63 percent Total biodegradation: 0.21 percent Total sludge adsorption: 16.42 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 0.000114 17.9 1000 Water 11.4 900 1000 Soil 87.4 1.8e+003 1000 Sediment 1.15 8.1e+003 0 Persistence Time: 1.85e+003 hr
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