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Ethyl 4-{[4-amino-6-(4-morpholinyl)-1,3,5-triazin-2-yl]methyl}-1-piperazinecarboxylate
CCOC(=O)N1CCN(CC1)Cc2nc(nc(n2)N3CCOCC3)N
InChI=1S/C15H25N7O3/c1-2-25-15(23)22-5-3-20(4-6-22)11-12-17-13(16)19-14(18-12)21-7-9-24-10-8-21/h2-11H2,1H3,(H2,16,17,18,19)
MGCCFAJQYDSMKG-UHFFFAOYSA-N
CSID:11756080, http://www.chemspider.com/Chemical-Structure.11756080.html (accessed 00:37, May 21, 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) = 0.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 483.28 (Adapted Stein & Brown method) Melting Pt (deg C): 204.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.07E-010 (Modified Grain method) Subcooled liquid VP: 7.25E-008 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): 2101 log Kow used: 0.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0157e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Aromatic Amines Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.82E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.996E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.19 (KowWin est) Log Kaw used: -17.128 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.318 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.3223 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4768 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7827 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4339 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9480 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): 9.67E-006 Pa (7.25E-008 mm Hg) Log Koa (Koawin est ): 17.318 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.31 Octanol/air (Koa) model: 5.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.918 Mackay model : 0.961 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 195.9466 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.655 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.94 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 249.6 Log Koc: 2.397 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.578E-015 L/mol-sec Kb Half-Life at pH 8: 8.519E+012 years Kb Half-Life at pH 7: 8.519E+013 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.19 (estimated) Volatilization from Water: Henry LC: 1.82E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.03E+015 hours (2.513E+014 days) Half-Life from Model Lake : 6.579E+016 hours (2.741E+015 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 2.83e-011 1.31 1000 Water 52.8 4.32e+003 1000 Soil 47.1 8.64e+003 1000 Sediment 0.106 3.89e+004 0 Persistence Time: 1.54e+003 hr
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