Try beta.chemspider
Methyl {[6-({4-[(4-methylphenyl)amino]-6-(4-morpholinyl)-1,3,5-triazin-2-yl}oxy)-3-pyridazinyl]oxy}acetate
Cc1ccc(cc1)Nc2nc(nc(n2)Oc3ccc(nn3)OCC(=O)OC)N4CCOCC4
InChI=1S/C21H23N7O5/c1-14-3-5-15(6-4-14)22-19-23-20(28-9-11-31-12-10-28)25-21(24-19)33-17-8-7-16(26-27-17)32-13-18(29)30-2/h3-8H,9-13H2,1-2H3,(H,22,23,24,25)
QCJHREXYCRCBOS-UHFFFAOYSA-N
CSID:20309000, http://www.chemspider.com/Chemical-Structure.20309000.html (accessed 01:37, Apr 27, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 621.94 (Adapted Stein & Brown method) Melting Pt (deg C): 269.56 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.03E-014 (Modified Grain method) Subcooled liquid VP: 1.97E-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): 2.477 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8184 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Triazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.85E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.707E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.23 (KowWin est) Log Kaw used: -13.442 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.672 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2475 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5019 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0445 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1926 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.8022 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): 2.63E-009 Pa (1.97E-011 mm Hg) Log Koa (Koawin est ): 16.672 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.14E+003 Octanol/air (Koa) model: 1.15E+004 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 = 259.5333 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.673 Min 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 : 375 Log Koc: 2.574 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.452E+000 L/mol-sec Kb Half-Life at pH 8: 1.802 days Kb Half-Life at pH 7: 18.017 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.466 (BCF = 29.26) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 8.85E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.409E+012 hours (5.87E+010 days) Half-Life from Model Lake : 1.537E+013 hours (6.403E+011 days) Removal In Wastewater Treatment: Total removal: 8.20 percent Total biodegradation: 0.14 percent Total sludge adsorption: 8.05 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 0.000143 0.989 1000 Water 5.68 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.293 3.89e+004 0 Persistence Time: 7.02e+003 hr
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