2-{[4-Amino-5-(3-chlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(2-methyl-3-nitrophenyl)acetamide
O=C(Nc1cccc([N+]([O-])=O)c1C)CSc2nnc(n2N)c3cccc(Cl)c3 CopyCopied
InChI=1S/C17H15ClN6O3S/c1-10-13(6-3-7-14(10)24(26)27)20-15(25)9-28-17-22-21-16(23(17)19)11-4-2-5-12(18)8-11/h2-8H,9,19H2,1H3,(H,20,25) CopyCopied
LIIXJGVKURPQJY-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.66 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 651.71 (Adapted Stein & Brown method) Melting Pt (deg C): 283.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.44E-015 (Modified Grain method) Subcooled liquid VP: 3.22E-012 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): 5.104 log Kow used: 2.66 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.4098 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.26E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.794E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.66 (KowWin est) Log Kaw used: -19.288 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.948 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3255 Biowin2 (Non-Linear Model) : 0.0148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7683 (months ) Biowin4 (Primary Survey Model) : 3.1066 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4404 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3619 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): 4.29E-010 Pa (3.22E-012 mm Hg) Log Koa (Koawin est ): 21.948 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.99E+003 Octanol/air (Koa) model: 2.18E+009 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 = 9.4127 E-12 cm3/molecule-sec Half-Life = 1.136 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 13.636 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 : 3.227E+005 Log Koc: 5.509 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 = 1.348 (BCF = 22.26) log Kow used: 2.66 (estimated) Volatilization from Water: Henry LC: 1.26E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.51E+017 hours (3.962E+016 days) Half-Life from Model Lake : 1.037E+019 hours (4.323E+017 days) Removal In Wastewater Treatment: Total removal: 3.64 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.54 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 3.89e-009 27.3 1000 Water 13 1.44e+003 1000 Soil 86.9 2.88e+003 1000 Sediment 0.153 1.3e+004 0 Persistence Time: 2.49e+003 hr
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