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Ethyl 5-acetyl-4-methyl-2-[({[5-(4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl}acetyl)amino]-3-thiophenecarboxylate
CCOC(=O)c1c(c(sc1NC(=O)CSc2nc([nH]n2)c3ccncc3)C(=O)C)C
InChI=1S/C19H19N5O4S2/c1-4-28-18(27)14-10(2)15(11(3)25)30-17(14)21-13(26)9-29-19-22-16(23-24-19)12-5-7-20-8-6-12/h5-8H,4,9H2,1-3H3,(H,21,26)(H,22,23,24)
OHDWILKDWYHWQT-UHFFFAOYSA-N
CSID:1563141, http://www.chemspider.com/Chemical-Structure.1563141.html (accessed 20:59, Apr 27, 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) = 1.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 696.96 (Adapted Stein & Brown method) Melting Pt (deg C): 304.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-016 (Modified Grain method) Subcooled liquid VP: 2.01E-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): 68.71 log Kow used: 1.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18929 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.50E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.280E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.60 (KowWin est) Log Kaw used: -21.844 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8267 Biowin2 (Non-Linear Model) : 0.8743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9891 (months ) Biowin4 (Primary Survey Model) : 3.5299 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1153 Biowin6 (MITI Non-Linear Model): 0.0071 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1714 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): 2.68E-011 Pa (2.01E-013 mm Hg) Log Koa (Koawin est ): 23.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.12E+005 Octanol/air (Koa) model: 6.82E+010 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 = 18.2430 E-12 cm3/molecule-sec Half-Life = 0.586 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.036 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 : 1.367E+004 Log Koc: 4.136 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 = -0.310 (BCF = 0.4901) log Kow used: 1.60 (estimated) Volatilization from Water: Henry LC: 3.5E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.531E+020 hours (1.471E+019 days) Half-Life from Model Lake : 3.852E+021 hours (1.605E+020 days) Removal In Wastewater Treatment: Total removal: 2.01 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.91 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 3.16e-010 14.1 1000 Water 32.4 1.44e+003 1000 Soil 67.5 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.56e+003 hr
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