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2-[(6-Methoxy-3,4-dihydro-1(2H)-quinolinyl)methyl]-4-methyl-5-phenyl-2,4-dihydro-3H-1,2,4-triazole-3-thione
Cn1c(nn(c1=S)CN2CCCc3c2ccc(c3)OC)c4ccccc4
InChI=1S/C20H22N4OS/c1-22-19(15-7-4-3-5-8-15)21-24(20(22)26)14-23-12-6-9-16-13-17(25-2)10-11-18(16)23/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3
OIADBMXOYZFJEL-UHFFFAOYSA-N
CSID:895606, http://www.chemspider.com/Chemical-Structure.895606.html (accessed 21:11, Apr 30, 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) = 6.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 522.86 (Adapted Stein & Brown method) Melting Pt (deg C): 223.28 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.44E-011 (Modified Grain method) Subcooled liquid VP: 7.22E-009 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): 0.02134 log Kow used: 6.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.080523 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.229E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.28 (KowWin est) Log Kaw used: -7.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.443 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8926 Biowin2 (Non-Linear Model) : 0.9477 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9693 (months ) Biowin4 (Primary Survey Model) : 3.2499 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0414 Biowin6 (MITI Non-Linear Model): 0.0073 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6689 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): 9.63E-007 Pa (7.22E-009 mm Hg) Log Koa (Koawin est ): 13.443 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.12 Octanol/air (Koa) model: 6.81 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.991 Mackay model : 0.996 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 320.8649 E-12 cm3/molecule-sec Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.001 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.654E+004 Log Koc: 4.218 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 = 4.135 (BCF = 1.366e+004) log Kow used: 6.28 (estimated) Volatilization from Water: Henry LC: 1.68E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.672E+005 hours (2.78E+004 days) Half-Life from Model Lake : 7.278E+006 hours (3.033E+005 days) Removal In Wastewater Treatment: Total removal: 93.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.27 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 0.00875 0.8 1000 Water 2.29 1.44e+003 1000 Soil 34.5 2.88e+003 1000 Sediment 63.2 1.3e+004 0 Persistence Time: 4.17e+003 hr
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