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Propyl 4-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)benzoate
CCCOC(=O)c1ccc(cc1)NC(=O)c2cc(nc3c2cccc3)c4ccccc4C
InChI=1S/C27H24N2O3/c1-3-16-32-27(31)19-12-14-20(15-13-19)28-26(30)23-17-25(21-9-5-4-8-18(21)2)29-24-11-7-6-10-22(23)24/h4-15,17H,3,16H2,1-2H3,(H,28,30)
OXLKQABTBSGUMN-UHFFFAOYSA-N
CSID:3626204, http://www.chemspider.com/Chemical-Structure.3626204.html (accessed 08:16, Apr 30, 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) = 6.37 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 637.24 (Adapted Stein & Brown method) Melting Pt (deg C): 276.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-014 (Modified Grain method) Subcooled liquid VP: 7.78E-012 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): 0.007772 log Kow used: 6.37 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.03811 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.50E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.343E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.37 (KowWin est) Log Kaw used: -14.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.582 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9845 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2722 (weeks-months) Biowin4 (Primary Survey Model) : 3.6011 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1671 Biowin6 (MITI Non-Linear Model): 0.0253 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.1999 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): 1.04E-009 Pa (7.78E-012 mm Hg) Log Koa (Koawin est ): 20.582 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.89E+003 Octanol/air (Koa) model: 9.38E+007 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 = 19.4669 E-12 cm3/molecule-sec Half-Life = 0.549 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.593 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 : 4.097E+005 Log Koc: 5.612 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.717E-002 L/mol-sec Kb Half-Life at pH 8: 170.052 days Kb Half-Life at pH 7: 4.656 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.208 (BCF = 1.613e+004) log Kow used: 6.37 (estimated) Volatilization from Water: Henry LC: 1.5E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.042E+012 hours (3.351E+011 days) Half-Life from Model Lake : 8.773E+013 hours (3.655E+012 days) Removal In Wastewater Treatment: Total removal: 93.23 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.45 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 0.000123 13.2 1000 Water 2.38 900 1000 Soil 44.2 1.8e+003 1000 Sediment 53.4 8.1e+003 0 Persistence Time: 3.72e+003 hr
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