Methyl 4-{[4-(dimethylamino)-6-(methylsulfanyl)-1,3,5-triazin-2-yl]oxy}benzoate
CN(C)c1nc(nc(n1)SC)Oc2ccc(cc2)C(=O)OC
InChI=1S/C14H16N4O3S/c1-18(2)12-15-13(17-14(16-12)22-4)21-10-7-5-9(6-8-10)11(19)20-3/h5-8H,1-4H3
SQDUHNNBULODLI-UHFFFAOYSA-N
CSID:622401, http://www.chemspider.com/Chemical-Structure.622401.html (accessed 04:13, Apr 19, 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) = 3.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 427.73 (Adapted Stein & Brown method) Melting Pt (deg C): 178.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-008 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 4.641 log Kow used: 3.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 572.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.93E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.987E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.87 (KowWin est) Log Kaw used: -5.392 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7054 Biowin2 (Non-Linear Model) : 0.0407 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0726 (months ) Biowin4 (Primary Survey Model) : 3.3461 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3645 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6672 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): 0.000232 Pa (1.74E-006 mm Hg) Log Koa (Koawin est ): 9.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0129 Octanol/air (Koa) model: 0.000449 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.318 Mackay model : 0.508 Octanol/air (Koa) model: 0.0347 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.5397 E-12 cm3/molecule-sec Half-Life = 1.931 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.169 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 310.5 Log Koc: 2.492 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.458E-002 L/mol-sec Kb Half-Life at pH 8: 231.997 days Kb Half-Life at pH 7: 6.352 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.958 (BCF = 90.76) log Kow used: 3.87 (estimated) Volatilization from Water: Henry LC: 9.93E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.056E+004 hours (439.8 days) Half-Life from Model Lake : 1.153E+005 hours (4804 days) Removal In Wastewater Treatment: Total removal: 24.50 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.22 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 0.274 46.3 1000 Water 10.4 1.44e+003 1000 Soil 87.1 2.88e+003 1000 Sediment 2.26 1.3e+004 0 Persistence Time: 2.31e+003 hr
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