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4-(2-Ethylphenyl)-5-(4-morpholinyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione
CCc1ccccc1n2c(=S)[nH]nc2N3CCOCC3
InChI=1S/C14H18N4OS/c1-2-11-5-3-4-6-12(11)18-13(15-16-14(18)20)17-7-9-19-10-8-17/h3-6H,2,7-10H2,1H3,(H,16,20)
LDVATKUPUJEPEO-UHFFFAOYSA-N
CSID:4143959, http://www.chemspider.com/Chemical-Structure.4143959.html (accessed 13:20, Apr 23, 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) = 3.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.33 (Adapted Stein & Brown method) Melting Pt (deg C): 209.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.46E-010 (Modified Grain method) Subcooled liquid VP: 4.05E-008 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): 8.665 log Kow used: 3.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 292.85 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.89E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.967E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.76 (KowWin est) Log Kaw used: -9.491 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.251 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5268 Biowin2 (Non-Linear Model) : 0.2183 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4197 (weeks-months) Biowin4 (Primary Survey Model) : 3.5559 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0328 Biowin6 (MITI Non-Linear Model): 0.0228 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0522 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): 5.4E-006 Pa (4.05E-008 mm Hg) Log Koa (Koawin est ): 13.251 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.556 Octanol/air (Koa) model: 4.38 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.953 Mackay model : 0.978 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 383.4703 E-12 cm3/molecule-sec Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.083 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.965 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 158.7 Log Koc: 2.201 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 = 2.192 (BCF = 155.5) log Kow used: 3.76 (estimated) Volatilization from Water: Henry LC: 7.89E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.265E+008 hours (5.269E+006 days) Half-Life from Model Lake : 1.379E+009 hours (5.748E+007 days) Removal In Wastewater Treatment: Total removal: 20.42 percent Total biodegradation: 0.24 percent Total sludge adsorption: 20.18 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 0.0017 0.669 1000 Water 11.6 900 1000 Soil 86.8 1.8e+003 1000 Sediment 1.56 8.1e+003 0 Persistence Time: 1.79e+003 hr
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