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Ethyl 2-[(5-bromo-2-furoyl)amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)c3ccc(o3)Br)CCC(C2)C
InChI=1S/C17H18BrNO4S/c1-3-22-17(21)14-10-8-9(2)4-6-12(10)24-16(14)19-15(20)11-5-7-13(18)23-11/h5,7,9H,3-4,6,8H2,1-2H3,(H,19,20)
HLVHGXYAZQTIOX-UHFFFAOYSA-N
CSID:2378778, http://www.chemspider.com/Chemical-Structure.2378778.html (accessed 04:34, Apr 30, 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) = 4.90 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 502.05 (Adapted Stein & Brown method) Melting Pt (deg C): 213.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-010 (Modified Grain method) Subcooled liquid VP: 2.44E-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): 0.1641 log Kow used: 4.90 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.1665 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.02E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.954E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.90 (KowWin est) Log Kaw used: -10.083 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8794 Biowin2 (Non-Linear Model) : 0.9432 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1610 (months ) Biowin4 (Primary Survey Model) : 3.4638 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1826 Biowin6 (MITI Non-Linear Model): 0.0255 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2063 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): 3.25E-006 Pa (2.44E-008 mm Hg) Log Koa (Koawin est ): 14.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.922 Octanol/air (Koa) model: 236 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.971 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.7157 E-12 cm3/molecule-sec Half-Life = 0.337 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.047 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.979 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2347 Log Koc: 3.371 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 = 3.076 (BCF = 1192) log Kow used: 4.90 (estimated) Volatilization from Water: Henry LC: 2.02E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.893E+008 hours (2.455E+007 days) Half-Life from Model Lake : 6.428E+009 hours (2.678E+008 days) Removal In Wastewater Treatment: Total removal: 74.28 percent Total biodegradation: 0.65 percent Total sludge adsorption: 73.63 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 0.000423 8.09 1000 Water 6.54 1.44e+003 1000 Soil 77.5 2.88e+003 1000 Sediment 16 1.3e+004 0 Persistence Time: 3.39e+003 hr
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