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4-Allyl-5-[2-(4-methylphenyl)-4-quinolinyl]-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cc1ccc(cc1)c2cc(c3ccccc3n2)c4n[nH]c(=S)n4CC=C
InChI=1S/C21H18N4S/c1-3-12-25-20(23-24-21(25)26)17-13-19(15-10-8-14(2)9-11-15)22-18-7-5-4-6-16(17)18/h3-11,13H,1,12H2,2H3,(H,24,26)
ZXOWZIPIVCJZBG-UHFFFAOYSA-N
CSID:863819, http://www.chemspider.com/Chemical-Structure.863819.html (accessed 14:14, Jun 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) = 6.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 607.00 (Adapted Stein & Brown method) Melting Pt (deg C): 262.58 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.21E-013 (Modified Grain method) Subcooled liquid VP: 4.84E-011 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): 0.03899 log Kow used: 6.03 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.037575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.76E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.464E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.03 (KowWin est) Log Kaw used: -10.499 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.529 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8417 Biowin2 (Non-Linear Model) : 0.7662 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2780 (weeks-months) Biowin4 (Primary Survey Model) : 3.4675 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0443 Biowin6 (MITI Non-Linear Model): 0.0065 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1570 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): 6.45E-009 Pa (4.84E-011 mm Hg) Log Koa (Koawin est ): 16.529 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 465 Octanol/air (Koa) model: 8.3E+003 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 = 189.2837 E-12 cm3/molecule-sec Half-Life = 0.057 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.678 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 : 1.026E+006 Log Koc: 6.011 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 = 3.943 (BCF = 8777) log Kow used: 6.03 (estimated) Volatilization from Water: Henry LC: 7.76E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.428E+009 hours (5.952E+007 days) Half-Life from Model Lake : 1.558E+010 hours (6.493E+008 days) Removal In Wastewater Treatment: Total removal: 92.28 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.51 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 0.0186 1.28 1000 Water 3.79 900 1000 Soil 38.1 1.8e+003 1000 Sediment 58 8.1e+003 0 Persistence Time: 2.65e+003 hr
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