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Ethyl 2-{[2-(butyryloxy)propanoyl]amino}-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CCCC(=O)OC(C)C(=O)Nc1c(c2c(s1)CC(CC2)C)C(=O)OCC
InChI=1S/C19H27NO5S/c1-5-7-15(21)25-12(4)17(22)20-18-16(19(23)24-6-2)13-9-8-11(3)10-14(13)26-18/h11-12H,5-10H2,1-4H3,(H,20,22)
XMIJNZJXYQHNQG-UHFFFAOYSA-N
CSID:3599970, http://www.chemspider.com/Chemical-Structure.3599970.html (accessed 11:58, Jul 16, 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) = 4.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.19 (Adapted Stein & Brown method) Melting Pt (deg C): 206.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.21E-010 (Modified Grain method) Subcooled liquid VP: 5.15E-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): 0.5091 log Kow used: 4.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 310.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.01E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.123E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.56 (KowWin est) Log Kaw used: -8.085 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.645 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1244 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5823 (weeks-months) Biowin4 (Primary Survey Model) : 3.9607 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5622 Biowin6 (MITI Non-Linear Model): 0.2968 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1148 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): 6.87E-006 Pa (5.15E-008 mm Hg) Log Koa (Koawin est ): 12.645 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.437 Octanol/air (Koa) model: 1.08 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.94 Mackay model : 0.972 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 133.3403 E-12 cm3/molecule-sec Half-Life = 0.080 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.963 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.568750 E-17 cm3/molecule-sec Half-Life = 0.151 Days (at 7E11 mol/cm3) Half-Life = 3.634 Hrs Fraction sorbed to airborne particulates (phi): 0.956 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2941 Log Koc: 3.468 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.905E-002 L/mol-sec Kb Half-Life at pH 8: 163.540 days Kb Half-Life at pH 7: 4.477 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.811 (BCF = 646.4) log Kow used: 4.56 (estimated) Volatilization from Water: Henry LC: 2.01E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.689E+006 hours (2.371E+005 days) Half-Life from Model Lake : 6.207E+007 hours (2.586E+006 days) Removal In Wastewater Treatment: Total removal: 59.15 percent Total biodegradation: 0.55 percent Total sludge adsorption: 58.60 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 0.0193 1.26 1000 Water 11.8 900 1000 Soil 78 1.8e+003 1000 Sediment 10.2 8.1e+003 0 Persistence Time: 1.59e+003 hr
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