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N,N'-Bis(2-methoxyphenyl)-6-(4-morpholinyl)-1,3,5-triazine-2,4-diamine
COc1ccccc1Nc2nc(nc(n2)N3CCOCC3)Nc4ccccc4OC
InChI=1S/C21H24N6O3/c1-28-17-9-5-3-7-15(17)22-19-24-20(23-16-8-4-6-10-18(16)29-2)26-21(25-19)27-11-13-30-14-12-27/h3-10H,11-14H2,1-2H3,(H2,22,23,24,25,26)
QYKGMVYJFYBMJN-UHFFFAOYSA-N
CSID:1464311, http://www.chemspider.com/Chemical-Structure.1464311.html (accessed 14:19, Jun 14, 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) = 4.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 545.04 (Adapted Stein & Brown method) Melting Pt (deg C): 233.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.1E-011 (Modified Grain method) Subcooled liquid VP: 1.95E-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): 0.4573 log Kow used: 4.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.20145 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.21E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.293E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.42 (KowWin est) Log Kaw used: -14.595 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.015 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1937 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4010 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8406 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2490 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1765 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): 2.6E-007 Pa (1.95E-009 mm Hg) Log Koa (Koawin est ): 19.015 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.5 Octanol/air (Koa) model: 2.54E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 276.4782 E-12 cm3/molecule-sec Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 27.854 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.396E+004 Log Koc: 4.145 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 = 2.382 (BCF = 241.1) log Kow used: 4.42 (estimated) Volatilization from Water: Henry LC: 6.21E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.905E+013 hours (7.939E+011 days) Half-Life from Model Lake : 2.079E+014 hours (8.661E+012 days) Removal In Wastewater Treatment: Total removal: 51.76 percent Total biodegradation: 0.49 percent Total sludge adsorption: 51.27 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 7.06e-008 0.929 1000 Water 3.66 4.32e+003 1000 Soil 91.8 8.64e+003 1000 Sediment 4.58 3.89e+004 0 Persistence Time: 8.49e+003 hr
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