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2-{[4-Allyl-5-(2-pyrazinyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-ethoxyphenyl)acetamide
CCOc1ccccc1NC(=O)CSc2nnc(n2CC=C)c3cnccn3
InChI=1S/C19H20N6O2S/c1-3-11-25-18(15-12-20-9-10-21-15)23-24-19(25)28-13-17(26)22-14-7-5-6-8-16(14)27-4-2/h3,5-10,12H,1,4,11,13H2,2H3,(H,22,26)
MIUSYTMTYLMVSJ-UHFFFAOYSA-N
CSID:1431384, http://www.chemspider.com/Chemical-Structure.1431384.html (accessed 17:58, Jun 1, 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) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 603.24 (Adapted Stein & Brown method) Melting Pt (deg C): 260.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.6E-013 (Modified Grain method) Subcooled liquid VP: 6.07E-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): 101 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 214.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.42E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.264E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.76 (KowWin est) Log Kaw used: -16.854 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.614 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9009 Biowin2 (Non-Linear Model) : 0.9104 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2107 (months ) Biowin4 (Primary Survey Model) : 3.5583 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0793 Biowin6 (MITI Non-Linear Model): 0.0112 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4440 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): 8.09E-009 Pa (6.07E-011 mm Hg) Log Koa (Koawin est ): 18.614 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 371 Octanol/air (Koa) model: 1.01E+006 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 = 50.6200 E-12 cm3/molecule-sec Half-Life = 0.211 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.536 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs 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 : 5.3E+004 Log Koc: 4.724 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 = 0.656 (BCF = 4.527) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 3.42E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.409E+015 hours (1.42E+014 days) Half-Life from Model Lake : 3.719E+016 hours (1.549E+015 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 7.28e-008 4.15 1000 Water 28.6 1.44e+003 1000 Soil 71.3 2.88e+003 1000 Sediment 0.0884 1.3e+004 0 Persistence Time: 1.68e+003 hr
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