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(4-Ethoxy-3-methoxyphenyl)-N-[(4-ethyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-1-yl)methyl]-N-methylmethanaminium
S=C1N(\C=N/N1C[NH+](C)Cc2ccc(OCC)c(OC)c2)CC
InChI=1S/C16H24N4O2S/c1-5-19-11-17-20(16(19)23)12-18(3)10-13-7-8-14(22-6-2)15(9-13)21-4/h7-9,11H,5-6,10,12H2,1-4H3/p+1
MHTKSQCJIWSDDL-UHFFFAOYSA-O
CSID:7524130, http://www.chemspider.com/Chemical-Structure.7524130.html (accessed 05:08, Jun 13, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 466.28 (Adapted Stein & Brown method) Melting Pt (deg C): 196.85 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3E-009 (Modified Grain method) Subcooled liquid VP: 1.93E-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): 16.8 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.278 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.16E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.906E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -8.324 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.424 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8561 Biowin2 (Non-Linear Model) : 0.9607 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0304 (months ) Biowin4 (Primary Survey Model) : 3.4340 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2747 Biowin6 (MITI Non-Linear Model): 0.0464 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.9451 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): 2.57E-005 Pa (1.93E-007 mm Hg) Log Koa (Koawin est ): 11.424 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.117 Octanol/air (Koa) model: 0.0652 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.808 Mackay model : 0.903 Octanol/air (Koa) model: 0.839 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 296.3571 E-12 cm3/molecule-sec Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.986 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.856 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2426 Log Koc: 3.385 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 = 1.688 (BCF = 48.73) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 1.16E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.258E+006 hours (3.858E+005 days) Half-Life from Model Lake : 1.01E+008 hours (4.208E+006 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 0.00351 0.866 1000 Water 11 1.44e+003 1000 Soil 88.6 2.88e+003 1000 Sediment 0.35 1.3e+004 0 Persistence Time: 2.47e+003 hr
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