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4-(5-Methyl-1H-1,2,3-triazol-1-yl)-N-(1,3-thiazol-2-yl)benzamide
Cc1cnnn1c2ccc(cc2)C(=O)Nc3nccs3
InChI=1S/C13H11N5OS/c1-9-8-15-17-18(9)11-4-2-10(3-5-11)12(19)16-13-14-6-7-20-13/h2-8H,1H3,(H,14,16,19)
ZUEWPCYZWURFCR-UHFFFAOYSA-N
CSID:17582239, http://www.chemspider.com/Chemical-Structure.17582239.html (accessed 22:45, Jun 15, 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) = 2.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.02 (Adapted Stein & Brown method) Melting Pt (deg C): 209.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.25E-010 (Modified Grain method) Subcooled liquid VP: 3.89E-008 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): 204.6 log Kow used: 2.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1528.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.72E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.799E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.18 (KowWin est) Log Kaw used: -16.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.581 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8765 Biowin2 (Non-Linear Model) : 0.9025 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4396 (weeks-months) Biowin4 (Primary Survey Model) : 3.5730 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0889 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7716 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): 5.19E-006 Pa (3.89E-008 mm Hg) Log Koa (Koawin est ): 18.581 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.578 Octanol/air (Koa) model: 9.35E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.4001 E-12 cm3/molecule-sec Half-Life = 0.863 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.351 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6666 Log Koc: 3.824 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.980 (BCF = 9.551) log Kow used: 2.18 (estimated) Volatilization from Water: Henry LC: 9.72E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.017E+015 hours (4.239E+013 days) Half-Life from Model Lake : 1.11E+016 hours (4.625E+014 days) Removal In Wastewater Treatment: Total removal: 2.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.35 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 2.85e-010 20.7 1000 Water 20 900 1000 Soil 79.9 1.8e+003 1000 Sediment 0.0975 8.1e+003 0 Persistence Time: 1.51e+003 hr
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