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1-Benzyl-5-(4-methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-2(1H)-pyridinone
Cn1c(n[nH]c1=S)c2ccc(=O)n(c2)Cc3ccccc3
InChI=1S/C15H14N4OS/c1-18-14(16-17-15(18)21)12-7-8-13(20)19(10-12)9-11-5-3-2-4-6-11/h2-8,10H,9H2,1H3,(H,17,21)
VTQJFVBPUDKMHL-UHFFFAOYSA-N
CSID:2045569, http://www.chemspider.com/Chemical-Structure.2045569.html (accessed 15:17, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 550.23 (Adapted Stein & Brown method) Melting Pt (deg C): 236.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.6E-012 (Modified Grain method) Subcooled liquid VP: 1.44E-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): 113.5 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 52.44 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.89E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.629E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -11.928 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1539 Biowin2 (Non-Linear Model) : 0.9974 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4534 (weeks-months) Biowin4 (Primary Survey Model) : 3.8330 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0821 Biowin6 (MITI Non-Linear Model): 0.0233 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8661 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): 1.92E-007 Pa (1.44E-009 mm Hg) Log Koa (Koawin est ): 14.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 15.6 Octanol/air (Koa) model: 51.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 193.8393 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.662 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.810000 E-17 cm3/molecule-sec Half-Life = 1.415 Days (at 7E11 mol/cm3) Half-Life = 33.956 Hrs 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 : 4083 Log Koc: 3.611 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 = 1.143 (BCF = 13.89) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 2.89E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.499E+010 hours (1.458E+009 days) Half-Life from Model Lake : 3.817E+011 hours (1.591E+010 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.000237 1.27 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.6e+003 hr
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