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Methyl 2-{[4-(4-chlorophenoxy)butanoyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
COC(=O)c1c2c(sc1NC(=O)CCCOc3ccc(cc3)Cl)CCCC2
InChI=1S/C20H22ClNO4S/c1-25-20(24)18-15-5-2-3-6-16(15)27-19(18)22-17(23)7-4-12-26-14-10-8-13(21)9-11-14/h8-11H,2-7,12H2,1H3,(H,22,23)
HPBKEZXIZLDFHK-UHFFFAOYSA-N
CSID:1275001, http://www.chemspider.com/Chemical-Structure.1275001.html (accessed 23:11, Apr 26, 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) = 5.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 551.95 (Adapted Stein & Brown method) Melting Pt (deg C): 236.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.71E-012 (Modified Grain method) Subcooled liquid VP: 1.3E-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): 0.04625 log Kow used: 5.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.15476 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.787E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.59 (KowWin est) Log Kaw used: -11.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.914 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9965 Biowin2 (Non-Linear Model) : 0.9954 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9693 (months ) Biowin4 (Primary Survey Model) : 3.4683 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2800 Biowin6 (MITI Non-Linear Model): 0.0572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6511 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): 1.73E-007 Pa (1.3E-009 mm Hg) Log Koa (Koawin est ): 16.914 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 17.3 Octanol/air (Koa) model: 2.01E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 91.2630 E-12 cm3/molecule-sec Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.406 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.091E+004 Log Koc: 4.038 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.602 (BCF = 4004) log Kow used: 5.59 (estimated) Volatilization from Water: Henry LC: 1.16E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.019E+010 hours (4.247E+008 days) Half-Life from Model Lake : 1.112E+011 hours (4.634E+009 days) Removal In Wastewater Treatment: Total removal: 89.31 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.56 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 0.000378 2.81 1000 Water 3.7 1.44e+003 1000 Soil 58.8 2.88e+003 1000 Sediment 37.5 1.3e+004 0 Persistence Time: 4.45e+003 hr
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