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4-Allyl-5-[(2-methylphenoxy)methyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1ccccc1OCc2nnc(n2CC=C)S
InChI=1S/C13H15N3OS/c1-3-8-16-12(14-15-13(16)18)9-17-11-7-5-4-6-10(11)2/h3-7H,1,8-9H2,2H3,(H,15,18)
UXZAKEGSCMCZGC-UHFFFAOYSA-N
CSID:629312, http://www.chemspider.com/Chemical-Structure.629312.html (accessed 17:05, May 16, 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) = 4.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 456.09 (Adapted Stein & Brown method) Melting Pt (deg C): 192.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.12E-009 (Modified Grain method) Subcooled liquid VP: 3.47E-007 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): 5.941 log Kow used: 4.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0285 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.63E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.542E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.14 (KowWin est) Log Kaw used: -6.638 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.778 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0199 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4345 (weeks-months) Biowin4 (Primary Survey Model) : 3.6847 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4482 Biowin6 (MITI Non-Linear Model): 0.2539 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4759 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): 4.63E-005 Pa (3.47E-007 mm Hg) Log Koa (Koawin est ): 10.778 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0648 Octanol/air (Koa) model: 0.0147 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.701 Mackay model : 0.838 Octanol/air (Koa) model: 0.541 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.4909 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 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): 0.77 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1854 Log Koc: 3.268 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 = 2.489 (BCF = 308.2) log Kow used: 4.14 (estimated) Volatilization from Water: Henry LC: 5.63E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.681E+005 hours (7005 days) Half-Life from Model Lake : 1.834E+006 hours (7.642E+004 days) Removal In Wastewater Treatment: Total removal: 36.84 percent Total biodegradation: 0.37 percent Total sludge adsorption: 36.46 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 0.0381 1.23 1000 Water 15.1 900 1000 Soil 79.9 1.8e+003 1000 Sediment 4.94 8.1e+003 0 Persistence Time: 1.25e+003 hr
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