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N-(2,4-Dimethoxyphenyl)-6-methoxy-N'-(4-methylpentyl)-1,3,5-triazine-2,4-diamine
CC(C)CCCNc1nc(nc(n1)OC)Nc2ccc(cc2OC)OC
InChI=1S/C18H27N5O3/c1-12(2)7-6-10-19-16-21-17(23-18(22-16)26-5)20-14-9-8-13(24-3)11-15(14)25-4/h8-9,11-12H,6-7,10H2,1-5H3,(H2,19,20,21,22,23)
GUYRSFCZNXTRIH-UHFFFAOYSA-N
CSID:1645447, http://www.chemspider.com/Chemical-Structure.1645447.html (accessed 19:17, May 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) = 5.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 463.93 (Adapted Stein & Brown method) Melting Pt (deg C): 195.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.54E-009 (Modified Grain method) Subcooled liquid VP: 2.21E-007 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): 0.07001 log Kow used: 5.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2393 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.05E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.405E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.71 (KowWin est) Log Kaw used: -9.685 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.395 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5132 Biowin2 (Non-Linear Model) : 0.0073 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7103 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2833 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1482 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0358 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): 2.95E-005 Pa (2.21E-007 mm Hg) Log Koa (Koawin est ): 15.395 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.102 Octanol/air (Koa) model: 610 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.786 Mackay model : 0.891 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 218.7197 E-12 cm3/molecule-sec Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.587 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.838 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.274E+004 Log Koc: 4.357 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 = 3.378 (BCF = 2387) log Kow used: 5.71 (estimated) Volatilization from Water: Henry LC: 5.05E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.204E+008 hours (9.184E+006 days) Half-Life from Model Lake : 2.405E+009 hours (1.002E+008 days) Removal In Wastewater Treatment: Total removal: 90.42 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.66 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 3.56e-005 1.17 1000 Water 1.6 4.32e+003 1000 Soil 66 8.64e+003 1000 Sediment 32.4 3.89e+004 0 Persistence Time: 1.19e+004 hr
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