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4-Ethyl-5-(3-pyridinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCn1c(nnc1S)c2cccnc2
InChI=1S/C9H10N4S/c1-2-13-8(11-12-9(13)14)7-4-3-5-10-6-7/h3-6H,2H2,1H3,(H,12,14)
NCPZCRVLFQRVRR-UHFFFAOYSA-N
CSID:663301, http://www.chemspider.com/Chemical-Structure.663301.html (accessed 07:17, Jun 17, 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) = 2.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.53 (Adapted Stein & Brown method) Melting Pt (deg C): 173.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-007 (Modified Grain method) Subcooled liquid VP: 3.48E-006 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): 755.8 log Kow used: 2.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3609.5 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.663E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.03 (KowWin est) Log Kaw used: -8.412 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.442 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7049 Biowin2 (Non-Linear Model) : 0.7564 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4750 (weeks-months) Biowin4 (Primary Survey Model) : 3.7368 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2743 Biowin6 (MITI Non-Linear Model): 0.1117 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4740 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): 0.000464 Pa (3.48E-006 mm Hg) Log Koa (Koawin est ): 10.442 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00647 Octanol/air (Koa) model: 0.00679 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.189 Mackay model : 0.341 Octanol/air (Koa) model: 0.352 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 138.6686 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.926 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 802.1 Log Koc: 2.904 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 = 0.860 (BCF = 7.247) log Kow used: 2.03 (estimated) Volatilization from Water: Henry LC: 9.48E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.87E+006 hours (3.696E+005 days) Half-Life from Model Lake : 9.676E+007 hours (4.032E+006 days) Removal In Wastewater Treatment: Total removal: 2.27 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.18 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 0.00116 1.85 1000 Water 22.6 900 1000 Soil 77.3 1.8e+003 1000 Sediment 0.0903 8.1e+003 0 Persistence Time: 1.42e+003 hr
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