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N-Butyl-4-[(6-ethoxy-3-pyridazinyl)oxy]-6-(4-morpholinyl)-1,3,5-triazin-2-amine
CCCCNc1nc(nc(n1)Oc2ccc(nn2)OCC)N3CCOCC3
InChI=1S/C17H25N7O3/c1-3-5-8-18-15-19-16(24-9-11-25-12-10-24)21-17(20-15)27-14-7-6-13(22-23-14)26-4-2/h6-7H,3-5,8-12H2,1-2H3,(H,18,19,20,21)
GDRKIGLZRBUCJT-UHFFFAOYSA-N
CSID:13143217, http://www.chemspider.com/Chemical-Structure.13143217.html (accessed 05:53, May 3, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 534.82 (Adapted Stein & Brown method) Melting Pt (deg C): 228.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.31E-011 (Modified Grain method) Subcooled liquid VP: 3.57E-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): 5.033 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.5882 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.88E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.267E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: -10.619 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.059 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1642 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9073 (months ) Biowin4 (Primary Survey Model) : 3.2657 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1553 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5399 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): 4.76E-007 Pa (3.57E-009 mm Hg) Log Koa (Koawin est ): 14.059 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.3 Octanol/air (Koa) model: 28.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.996 Mackay model : 0.998 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.3448 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.319 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 185 Log Koc: 2.267 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 = 1.627 (BCF = 42.34) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 5.88E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.929E+009 hours (8.039E+007 days) Half-Life from Model Lake : 2.105E+010 hours (8.77E+008 days) Removal In Wastewater Treatment: Total removal: 11.74 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.56 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 0.00105 2.64 1000 Water 9.39 1.44e+003 1000 Soil 89.9 2.88e+003 1000 Sediment 0.695 1.3e+004 0 Persistence Time: 2.79e+003 hr
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