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Methyl 5-(diethylcarbamoyl)-2-[(2-fluorobenzoyl)amino]-4-methyl-3-thiophenecarboxylate
CCN(CC)C(=O)c1c(c(c(s1)NC(=O)c2ccccc2F)C(=O)OC)C
InChI=1S/C19H21FN2O4S/c1-5-22(6-2)18(24)15-11(3)14(19(25)26-4)17(27-15)21-16(23)12-9-7-8-10-13(12)20/h7-10H,5-6H2,1-4H3,(H,21,23)
CCOIPURRVIUYNW-UHFFFAOYSA-N
CSID:876230, http://www.chemspider.com/Chemical-Structure.876230.html (accessed 17:51, May 13, 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) = 2.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 556.25 (Adapted Stein & Brown method) Melting Pt (deg C): 238.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.92E-012 (Modified Grain method) Subcooled liquid VP: 1.01E-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): 13.3 log Kow used: 2.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.176 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.05E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.910E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.82 (KowWin est) Log Kaw used: -11.904 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.724 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3999 Biowin2 (Non-Linear Model) : 0.0449 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8819 (months ) Biowin4 (Primary Survey Model) : 3.8663 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3334 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0680 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): 1.35E-007 Pa (1.01E-009 mm Hg) Log Koa (Koawin est ): 14.724 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.3 Octanol/air (Koa) model: 130 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.6477 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.601 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 : 526.1 Log Koc: 2.721 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 = 1.472 (BCF = 29.64) log Kow used: 2.82 (estimated) Volatilization from Water: Henry LC: 3.05E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.803E+010 hours (1.585E+009 days) Half-Life from Model Lake : 4.149E+011 hours (1.729E+010 days) Removal In Wastewater Treatment: Total removal: 4.42 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.31 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 0.000225 7.2 1000 Water 11.7 1.44e+003 1000 Soil 88.1 2.88e+003 1000 Sediment 0.195 1.3e+004 0 Persistence Time: 2.59e+003 hr
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