Try beta.chemspider
Ethyl 4-methyl-2-({[(5-methyl-4-propyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-1,3-thiazole-5-carboxylate
CCCn1c(nnc1SCC(=O)Nc2nc(c(s2)C(=O)OCC)C)C
InChI=1S/C15H21N5O3S2/c1-5-7-20-10(4)18-19-15(20)24-8-11(21)17-14-16-9(3)12(25-14)13(22)23-6-2/h5-8H2,1-4H3,(H,16,17,21)
RSBCSZDOSZLMAW-UHFFFAOYSA-N
CSID:12594912, http://www.chemspider.com/Chemical-Structure.12594912.html (accessed 15:03, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 555.07 (Adapted Stein & Brown method) Melting Pt (deg C): 238.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.35E-012 (Modified Grain method) Subcooled liquid VP: 1.08E-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): 5.352 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 692.87 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.04E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.044E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -16.371 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.721 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0586 Biowin2 (Non-Linear Model) : 0.9959 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2880 (weeks-months) Biowin4 (Primary Survey Model) : 3.5918 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3230 Biowin6 (MITI Non-Linear Model): 0.0551 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3587 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): 1.44E-007 Pa (1.08E-009 mm Hg) Log Koa (Koawin est ): 19.721 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 20.8 Octanol/air (Koa) model: 1.29E+007 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 = 11.3625 E-12 cm3/molecule-sec Half-Life = 0.941 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 11.296 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 : 1.212E+004 Log Koc: 4.083 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 = 1.878 (BCF = 75.54) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 1.04E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.102E+015 hours (4.594E+013 days) Half-Life from Model Lake : 1.203E+016 hours (5.011E+014 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 1.02e-008 22.6 1000 Water 11.9 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.604 8.1e+003 0 Persistence Time: 1.83e+003 hr
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