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2-(4-Allyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)-N-(2,3-dichlorophenyl)acetamide
C=CCn1c(n[nH]c1=S)CC(=O)Nc2cccc(c2Cl)Cl
InChI=1S/C13H12Cl2N4OS/c1-2-6-19-10(17-18-13(19)21)7-11(20)16-9-5-3-4-8(14)12(9)15/h2-5H,1,6-7H2,(H,16,20)(H,18,21)
CNLYBFRWASGUGS-UHFFFAOYSA-N
CSID:3421049, http://www.chemspider.com/Chemical-Structure.3421049.html (accessed 00:20, Jul 6, 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) = 3.35 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 577.66 (Adapted Stein & Brown method) Melting Pt (deg C): 248.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.04E-012 (Modified Grain method) Subcooled liquid VP: 2.81E-010 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): 9.458 log Kow used: 3.35 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2778 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.42E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.966E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.35 (KowWin est) Log Kaw used: -11.654 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.004 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6396 Biowin2 (Non-Linear Model) : 0.3743 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9191 (months ) Biowin4 (Primary Survey Model) : 3.4327 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0987 Biowin6 (MITI Non-Linear Model): 0.0086 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5591 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): 3.75E-008 Pa (2.81E-010 mm Hg) Log Koa (Koawin est ): 15.004 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 80.1 Octanol/air (Koa) model: 248 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 = 167.3981 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.767 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 : 1039 Log Koc: 3.017 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 = 1.876 (BCF = 75.17) log Kow used: 3.35 (estimated) Volatilization from Water: Henry LC: 5.42E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.001E+010 hours (8.339E+008 days) Half-Life from Model Lake : 2.183E+011 hours (9.097E+009 days) Removal In Wastewater Treatment: Total removal: 10.04 percent Total biodegradation: 0.16 percent Total sludge adsorption: 9.88 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 0.00135 1.44 1000 Water 9.68 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 0.571 1.3e+004 0 Persistence Time: 2.73e+003 hr
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