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Ethyl 4-{[4-amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CCNc1nc(nc(n1)Oc2ccc(cc2)C(=O)OCC)N
InChI=1S/C14H17N5O3/c1-3-16-13-17-12(15)18-14(19-13)22-10-7-5-9(6-8-10)11(20)21-4-2/h5-8H,3-4H2,1-2H3,(H3,15,16,17,18,19)
TWQPXIBQMJWJRD-UHFFFAOYSA-N
CSID:658881, http://www.chemspider.com/Chemical-Structure.658881.html (accessed 01:39, May 23, 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) = 3.10 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 447.47 (Adapted Stein & Brown method) Melting Pt (deg C): 188.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-008 (Modified Grain method) Subcooled liquid VP: 5.68E-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): 26.46 log Kow used: 3.10 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 55.103 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.689E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.10 (KowWin est) Log Kaw used: -9.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.064 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4513 Biowin2 (Non-Linear Model) : 0.0109 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0952 (months ) Biowin4 (Primary Survey Model) : 3.4419 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2827 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0632 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): 7.57E-005 Pa (5.68E-007 mm Hg) Log Koa (Koawin est ): 13.064 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0396 Octanol/air (Koa) model: 2.84 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.589 Mackay model : 0.76 Octanol/air (Koa) model: 0.996 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.5084 E-12 cm3/molecule-sec Half-Life = 0.855 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.261 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.674 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 461 Log Koc: 2.664 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.266E-002 L/mol-sec Kb Half-Life at pH 8: 245.630 days Kb Half-Life at pH 7: 6.725 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.367 (BCF = 23.26) log Kow used: 3.10 (estimated) Volatilization from Water: Henry LC: 2.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.833E+008 hours (1.597E+007 days) Half-Life from Model Lake : 4.182E+009 hours (1.742E+008 days) Removal In Wastewater Treatment: Total removal: 6.64 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.50 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 3.95e-005 20.5 1000 Water 10.3 1.44e+003 1000 Soil 89.4 2.88e+003 1000 Sediment 0.327 1.3e+004 0 Persistence Time: 2.72e+003 hr
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