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Ethyl 2-({4-[(1-ethoxy-1-oxo-2-propanyl)oxy]benzoyl}amino)-4-(4-methylphenyl)-3-thiophenecarboxylate
CCOC(=O)c1c(csc1NC(=O)c2ccc(cc2)OC(C)C(=O)OCC)c3ccc(cc3)C
InChI=1S/C26H27NO6S/c1-5-31-25(29)17(4)33-20-13-11-19(12-14-20)23(28)27-24-22(26(30)32-6-2)21(15-34-24)18-9-7-16(3)8-10-18/h7-15,17H,5-6H2,1-4H3,(H,27,28)
ONEYHCBNTMQSLO-UHFFFAOYSA-N
CSID:4222749, http://www.chemspider.com/Chemical-Structure.4222749.html (accessed 23:26, Jul 5, 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) = 5.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 627.50 (Adapted Stein & Brown method) Melting Pt (deg C): 272.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.67E-014 (Modified Grain method) Subcooled liquid VP: 1.4E-011 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): 0.01304 log Kow used: 5.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0083569 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.297E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.69 (KowWin est) Log Kaw used: -13.462 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2634 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2282 (months ) Biowin4 (Primary Survey Model) : 3.8249 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4536 Biowin6 (MITI Non-Linear Model): 0.1121 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7933 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): 1.87E-009 Pa (1.4E-011 mm Hg) Log Koa (Koawin est ): 19.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.61E+003 Octanol/air (Koa) model: 3.48E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 33.8502 E-12 cm3/molecule-sec Half-Life = 0.316 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.792 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.175E+004 Log Koc: 4.070 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.574E-001 L/mol-sec Kb Half-Life at pH 8: 50.973 days Kb Half-Life at pH 7: 1.396 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.680 (BCF = 4783) log Kow used: 5.69 (estimated) Volatilization from Water: Henry LC: 8.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.521E+012 hours (6.335E+010 days) Half-Life from Model Lake : 1.659E+013 hours (6.911E+011 days) Removal In Wastewater Treatment: Total removal: 90.25 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.50 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 0.000298 7.58 1000 Water 3.32 1.44e+003 1000 Soil 56.4 2.88e+003 1000 Sediment 40.3 1.3e+004 0 Persistence Time: 4.66e+003 hr
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