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{[4-Ethoxy-6-(4-morpholinyl)-1,3,5-triazin-2-yl]oxy}acetonitrile
CCOc1nc(nc(n1)OCC#N)N2CCOCC2
InChI=1S/C11H15N5O3/c1-2-18-10-13-9(16-4-7-17-8-5-16)14-11(15-10)19-6-3-12/h2,4-8H2,1H3
XJKRQYQBTMDMLG-UHFFFAOYSA-N
CSID:4173725, http://www.chemspider.com/Chemical-Structure.4173725.html (accessed 04:17, Apr 26, 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) = 1.91 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.13 (Adapted Stein & Brown method) Melting Pt (deg C): 167.35 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.38E-007 (Modified Grain method) Subcooled liquid VP: 6.98E-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): 245.5 log Kow used: 1.91 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.5286e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.94E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.384E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.91 (KowWin est) Log Kaw used: -4.695 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.605 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6490 Biowin2 (Non-Linear Model) : 0.0476 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9050 (months ) Biowin4 (Primary Survey Model) : 3.1988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5967 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7259 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): 0.000931 Pa (6.98E-006 mm Hg) Log Koa (Koawin est ): 6.605 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00322 Octanol/air (Koa) model: 9.89E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.104 Mackay model : 0.205 Octanol/air (Koa) model: 7.91E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 82.2588 E-12 cm3/molecule-sec Half-Life = 0.130 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.560 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = 0.453 (BCF = 2.836) log Kow used: 1.91 (estimated) Volatilization from Water: Henry LC: 4.94E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1932 hours (80.5 days) Half-Life from Model Lake : 2.121E+004 hours (883.9 days) Removal In Wastewater Treatment: Total removal: 2.20 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.08 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.15 3.12 1000 Water 32.7 1.44e+003 1000 Soil 67.1 2.88e+003 1000 Sediment 0.117 1.3e+004 0 Persistence Time: 1.01e+003 hr
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