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Methyl 2-{[(8-hydroxy-7-quinolinyl)(phenyl)methyl]amino}benzoate
COC(=O)c1ccccc1NC(c2ccccc2)c3ccc4cccnc4c3O
InChI=1S/C24H20N2O3/c1-29-24(28)18-11-5-6-12-20(18)26-21(16-8-3-2-4-9-16)19-14-13-17-10-7-15-25-22(17)23(19)27/h2-15,21,26-27H,1H3
ZPJOAKSLQZOQOG-UHFFFAOYSA-N
CSID:88525, http://www.chemspider.com/Chemical-Structure.88525.html (accessed 22:07, Apr 28, 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) = 5.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.65 (Adapted Stein & Brown method) Melting Pt (deg C): 232.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.49E-012 (Modified Grain method) Subcooled liquid VP: 2.52E-010 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): 0.2786 log Kow used: 5.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042517 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.33E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.705E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.52 (KowWin est) Log Kaw used: -16.021 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.541 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7489 Biowin2 (Non-Linear Model) : 0.9191 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4333 (weeks-months) Biowin4 (Primary Survey Model) : 3.4582 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0756 Biowin6 (MITI Non-Linear Model): 0.0074 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3535 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): 3.36E-008 Pa (2.52E-010 mm Hg) Log Koa (Koawin est ): 21.541 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 89.3 Octanol/air (Koa) model: 8.53E+008 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 = 103.9644 E-12 cm3/molecule-sec Half-Life = 0.103 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.235 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 9.039E+005 Log Koc: 5.956 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec Kb Half-Life at pH 8: 200.670 days Kb Half-Life at pH 7: 5.494 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.553 (BCF = 3574) log Kow used: 5.52 (estimated) Volatilization from Water: Henry LC: 2.33E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.927E+014 hours (2.053E+013 days) Half-Life from Model Lake : 5.375E+015 hours (2.239E+014 days) Removal In Wastewater Treatment: Total removal: 88.53 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.78 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 6.19e-008 2.47 1000 Water 5.34 900 1000 Soil 59.2 1.8e+003 1000 Sediment 35.5 8.1e+003 0 Persistence Time: 2.78e+003 hr
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