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Ethyl 2-{[(4-chloro-3,5-dimethylphenoxy)acetyl]amino}-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CCOC(=O)c1c2c(sc1NC(=O)COc3cc(c(c(c3)C)Cl)C)CCC2
InChI=1S/C20H22ClNO4S/c1-4-25-20(24)17-14-6-5-7-15(14)27-19(17)22-16(23)10-26-13-8-11(2)18(21)12(3)9-13/h8-9H,4-7,10H2,1-3H3,(H,22,23)
RTPSOYNJDXLQCZ-UHFFFAOYSA-N
CSID:874215, http://www.chemspider.com/Chemical-Structure.874215.html (accessed 14:52, 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) = 6.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.88 (Adapted Stein & Brown method) Melting Pt (deg C): 236.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.25E-012 (Modified Grain method) Subcooled liquid VP: 1.38E-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): 0.01422 log Kow used: 6.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.10158 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.65E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.737E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.19 (KowWin est) Log Kaw used: -10.636 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.826 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1058 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8196 (months ) Biowin4 (Primary Survey Model) : 3.3313 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2773 Biowin6 (MITI Non-Linear Model): 0.0433 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1098 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): 1.84E-007 Pa (1.38E-009 mm Hg) Log Koa (Koawin est ): 16.826 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 16.3 Octanol/air (Koa) model: 1.64E+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 = 110.7613 E-12 cm3/molecule-sec Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.159 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 : 8768 Log Koc: 3.943 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 = 4.064 (BCF = 1.16e+004) log Kow used: 6.19 (estimated) Volatilization from Water: Henry LC: 5.65E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.093E+009 hours (8.721E+007 days) Half-Life from Model Lake : 2.283E+010 hours (9.513E+008 days) Removal In Wastewater Treatment: Total removal: 92.81 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.04 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 0.00133 2.32 1000 Water 2.03 1.44e+003 1000 Soil 47.1 2.88e+003 1000 Sediment 50.9 1.3e+004 0 Persistence Time: 5.41e+003 hr
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