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Ethyl 3-methyl-4-(phenylcarbamoyl)-5-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}-2-thiophenecarboxylate
CCOC(=O)c1c(c(c(s1)NC(=O)CSc2[nH]ncn2)C(=O)Nc3ccccc3)C
InChI=1S/C19H19N5O4S2/c1-3-28-18(27)15-11(2)14(16(26)22-12-7-5-4-6-8-12)17(30-15)23-13(25)9-29-19-20-10-21-24-19/h4-8,10H,3,9H2,1-2H3,(H,22,26)(H,23,25)(H,20,21,24)
JQOBKDLLCPOGSX-UHFFFAOYSA-N
CSID:1669598, http://www.chemspider.com/Chemical-Structure.1669598.html (accessed 15:24, Apr 28, 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) = 2.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 739.41 (Adapted Stein & Brown method) Melting Pt (deg C): 324.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.04E-018 (Modified Grain method) Subcooled liquid VP: 1.45E-014 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): 15.7 log Kow used: 2.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.792 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.88E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.255E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.35 (KowWin est) Log Kaw used: -18.551 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.901 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3127 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1936 (months ) Biowin4 (Primary Survey Model) : 3.7811 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1737 Biowin6 (MITI Non-Linear Model): 0.0146 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8816 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): 1.93E-012 Pa (1.45E-014 mm Hg) Log Koa (Koawin est ): 20.901 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.55E+006 Octanol/air (Koa) model: 1.95E+008 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 = 35.6497 E-12 cm3/molecule-sec Half-Life = 0.300 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.600 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 : 1.702E+004 Log Koc: 4.231 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 = 1.108 (BCF = 12.84) log Kow used: 2.35 (estimated) Volatilization from Water: Henry LC: 6.88E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.796E+017 hours (7.484E+015 days) Half-Life from Model Lake : 1.959E+018 hours (8.165E+016 days) Removal In Wastewater Treatment: Total removal: 2.73 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.64 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 6.84e-006 7.2 1000 Water 16.7 1.44e+003 1000 Soil 83.2 2.88e+003 1000 Sediment 0.109 1.3e+004 0 Persistence Time: 2.23e+003 hr
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