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Ethyl 4-{[4-(dimethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}benzoate
CCOC(=O)c1ccc(cc1)Oc2nc(nc(n2)OC)N(C)C
InChI=1S/C15H18N4O4/c1-5-22-12(20)10-6-8-11(9-7-10)23-15-17-13(19(2)3)16-14(18-15)21-4/h6-9H,5H2,1-4H3
GXFXZCCOVZWYPB-UHFFFAOYSA-N
CSID:607853, http://www.chemspider.com/Chemical-Structure.607853.html (accessed 21:14, May 15, 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) = 4.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 418.13 (Adapted Stein & Brown method) Melting Pt (deg C): 174.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.5E-008 (Modified Grain method) Subcooled liquid VP: 3E-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): 2.517 log Kow used: 4.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 691.35 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.27E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.19 (KowWin est) Log Kaw used: -5.591 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.781 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8383 Biowin2 (Non-Linear Model) : 0.2924 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0190 (months ) Biowin4 (Primary Survey Model) : 3.4261 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6152 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4632 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): 0.0004 Pa (3E-006 mm Hg) Log Koa (Koawin est ): 9.781 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0075 Octanol/air (Koa) model: 0.00148 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.213 Mackay model : 0.375 Octanol/air (Koa) model: 0.106 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.8241 E-12 cm3/molecule-sec Half-Life = 1.567 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.809 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 130.3 Log Koc: 2.115 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.266E-002 L/mol-sec Kb Half-Life at pH 8: 245.630 days Kb Half-Life at pH 7: 6.725 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.208 (BCF = 161.5) log Kow used: 4.19 (estimated) Volatilization from Water: Henry LC: 6.27E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.666E+004 hours (694.3 days) Half-Life from Model Lake : 1.819E+005 hours (7580 days) Removal In Wastewater Treatment: Total removal: 39.42 percent Total biodegradation: 0.39 percent Total sludge adsorption: 39.02 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 0.205 37.6 1000 Water 9.67 1.44e+003 1000 Soil 85.5 2.88e+003 1000 Sediment 4.59 1.3e+004 0 Persistence Time: 2.44e+003 hr
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