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Ethyl 5-{[4-(ethoxycarbonyl)phenyl]carbamoyl}-4-methyl-2-[(4-methylbenzoyl)amino]-3-thiophenecarboxylate
CCOC(=O)c1ccc(cc1)NC(=O)c2c(c(c(s2)NC(=O)c3ccc(cc3)C)C(=O)OCC)C
InChI=1S/C26H26N2O6S/c1-5-33-25(31)18-11-13-19(14-12-18)27-23(30)21-16(4)20(26(32)34-6-2)24(35-21)28-22(29)17-9-7-15(3)8-10-17/h7-14H,5-6H2,1-4H3,(H,27,30)(H,28,29)
BTXQUQAOJXMHJU-UHFFFAOYSA-N
CSID:1026584, http://www.chemspider.com/Chemical-Structure.1026584.html (accessed 16:33, May 21, 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) = 5.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 704.59 (Adapted Stein & Brown method) Melting Pt (deg C): 308.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.44E-017 (Modified Grain method) Subcooled liquid VP: 1.26E-013 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): 0.02015 log Kow used: 5.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0074011 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.13E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.726E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.37 (KowWin est) Log Kaw used: -15.060 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.430 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3901 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1285 (months ) Biowin4 (Primary Survey Model) : 3.8659 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4299 Biowin6 (MITI Non-Linear Model): 0.0682 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5701 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): 1.68E-011 Pa (1.26E-013 mm Hg) Log Koa (Koawin est ): 20.430 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.79E+005 Octanol/air (Koa) model: 6.61E+007 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 = 22.3860 E-12 cm3/molecule-sec Half-Life = 0.478 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.734 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 : 5387 Log Koc: 3.731 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.335E-002 L/mol-sec Kb Half-Life at pH 8: 85.937 days Kb Half-Life at pH 7: 2.353 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.435 (BCF = 2720) log Kow used: 5.37 (estimated) Volatilization from Water: Henry LC: 2.13E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.113E+013 hours (2.547E+012 days) Half-Life from Model Lake : 6.669E+014 hours (2.779E+013 days) Removal In Wastewater Treatment: Total removal: 86.41 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.67 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 0.0012 11.5 1000 Water 4.61 1.44e+003 1000 Soil 64.8 2.88e+003 1000 Sediment 30.6 1.3e+004 0 Persistence Time: 4.04e+003 hr
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