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Ethyl 2-({[(5-butyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl}amino)-4-methyl-1,3-thiazole-5-carboxylate
CCCCc1[nH]nc(n1)SCC(=O)Nc2nc(c(s2)C(=O)OCC)C
InChI=1S/C15H21N5O3S2/c1-4-6-7-10-17-15(20-19-10)24-8-11(21)18-14-16-9(3)12(25-14)13(22)23-5-2/h4-8H2,1-3H3,(H,16,18,21)(H,17,19,20)
YDZABVMABCBMGO-UHFFFAOYSA-N
CSID:2606437, http://www.chemspider.com/Chemical-Structure.2606437.html (accessed 18:09, 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) = 3.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 599.26 (Adapted Stein & Brown method) Melting Pt (deg C): 258.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-013 (Modified Grain method) Subcooled liquid VP: 7.71E-011 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): 6.063 log Kow used: 3.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 420.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.47E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.776E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.29 (KowWin est) Log Kaw used: -17.578 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.868 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1676 Biowin2 (Non-Linear Model) : 0.9994 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5886 (weeks-months) Biowin4 (Primary Survey Model) : 3.8623 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2289 Biowin6 (MITI Non-Linear Model): 0.0375 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4264 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): 1.03E-008 Pa (7.71E-011 mm Hg) Log Koa (Koawin est ): 20.868 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 292 Octanol/air (Koa) model: 1.81E+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 = 12.6395 E-12 cm3/molecule-sec Half-Life = 0.846 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.155 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 : 1.324E+004 Log Koc: 4.122 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 = 1.835 (BCF = 68.38) log Kow used: 3.29 (estimated) Volatilization from Water: Henry LC: 6.47E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.77E+016 hours (7.374E+014 days) Half-Life from Model Lake : 1.931E+017 hours (8.044E+015 days) Removal In Wastewater Treatment: Total removal: 9.07 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.91 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 9.9e-009 20.3 1000 Water 12 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.53 8.1e+003 0 Persistence Time: 1.82e+003 hr
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