2-{[4-(Isopropylamino)-6-(4-morpholinyl)-1,3,5-triazin-2-yl]amino}ethanol
CC(C)Nc1nc(nc(n1)N2CCOCC2)NCCO
InChI=1S/C12H22N6O2/c1-9(2)14-11-15-10(13-3-6-19)16-12(17-11)18-4-7-20-8-5-18/h9,19H,3-8H2,1-2H3,(H2,13,14,15,16,17)
JSNQRMPCMUYRRH-UHFFFAOYSA-N
CSID:2752095, http://www.chemspider.com/Chemical-Structure.2752095.html (accessed 22:54, Apr 19, 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) = 1.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.91 (Adapted Stein & Brown method) Melting Pt (deg C): 177.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.62E-010 (Modified Grain method) Subcooled liquid VP: 3.65E-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): 1080 log Kow used: 1.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1137.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.40E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.309E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.36 (KowWin est) Log Kaw used: -15.008 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.368 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.2387 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9560 (months ) Biowin4 (Primary Survey Model) : 2.9978 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1207 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7502 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): 4.87E-006 Pa (3.65E-008 mm Hg) Log Koa (Koawin est ): 16.368 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.616 Octanol/air (Koa) model: 5.73E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.957 Mackay model : 0.98 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 108.7001 E-12 cm3/molecule-sec Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.181 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.969 (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 = -0.626 (BCF = 0.2365) log Kow used: 1.36 (estimated) Volatilization from Water: Henry LC: 2.4E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.099E+013 hours (1.708E+012 days) Half-Life from Model Lake : 4.472E+014 hours (1.863E+013 days) Removal In Wastewater Treatment: Total removal: 1.94 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.85 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 7.01e-009 2.36 1000 Water 37.5 1.44e+003 1000 Soil 62.4 2.88e+003 1000 Sediment 0.0898 1.3e+004 0 Persistence Time: 1.42e+003 hr
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