Try beta.chemspider
2-[(4-{[2-(3,4-Dimethoxyphenyl)ethyl]amino}-6-ethoxy-1,3,5-triazin-2-yl)amino]-2-methyl-1-propanol
CCOc1nc(nc(n1)NC(C)(C)CO)NCCc2ccc(c(c2)OC)OC
InChI=1S/C19H29N5O4/c1-6-28-18-22-16(21-17(23-18)24-19(2,3)12-25)20-10-9-13-7-8-14(26-4)15(11-13)27-5/h7-8,11,25H,6,9-10,12H2,1-5H3,(H2,20,21,22,23,24)
WBVOLKCAUFJUCZ-UHFFFAOYSA-N
CSID:2490440, http://www.chemspider.com/Chemical-Structure.2490440.html (accessed 04:59, May 22, 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) = 3.98 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 514.39 (Adapted Stein & Brown method) Melting Pt (deg C): 219.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.7E-013 (Modified Grain method) Subcooled liquid VP: 6.77E-011 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): 1.374 log Kow used: 3.98 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.8952 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.93E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.137E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.98 (KowWin est) Log Kaw used: -14.615 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.595 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5284 Biowin2 (Non-Linear Model) : 0.0046 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5169 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1475 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2826 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1932 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): 9.03E-009 Pa (6.77E-011 mm Hg) Log Koa (Koawin est ): 18.595 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 332 Octanol/air (Koa) model: 9.66E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 70.7302 E-12 cm3/molecule-sec Half-Life = 0.151 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.815 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1465 Log Koc: 3.166 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 = 1.396 (BCF = 24.9) log Kow used: 3.98 (estimated) Volatilization from Water: Henry LC: 5.93E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.953E+013 hours (8.139E+011 days) Half-Life from Model Lake : 2.131E+014 hours (8.879E+012 days) Removal In Wastewater Treatment: Total removal: 29.16 percent Total biodegradation: 0.31 percent Total sludge adsorption: 28.84 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 1.89e-006 3.63 1000 Water 4.07 4.32e+003 1000 Soil 94.3 8.64e+003 1000 Sediment 1.66 3.89e+004 0 Persistence Time: 8.1e+003 hr
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