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Ethyl 4-({[2-(2-methylphenyl)-4-quinolinyl]carbonyl}amino)benzoate
CCOC(=O)c1ccc(cc1)NC(=O)c2cc(nc3c2cccc3)c4ccccc4C
InChI=1S/C26H22N2O3/c1-3-31-26(30)18-12-14-19(15-13-18)27-25(29)22-16-24(20-9-5-4-8-17(20)2)28-23-11-7-6-10-21(22)23/h4-16H,3H2,1-2H3,(H,27,29)
VDTIRVKTNCKYSK-UHFFFAOYSA-N
CSID:1027272, http://www.chemspider.com/Chemical-Structure.1027272.html (accessed 07:23, May 8, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 625.64 (Adapted Stein & Brown method) Melting Pt (deg C): 271.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.07E-014 (Modified Grain method) Subcooled liquid VP: 1.57E-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): 0.02497 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.13E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.640E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -14.335 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9911 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3032 (weeks-months) Biowin4 (Primary Survey Model) : 3.6214 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1595 Biowin6 (MITI Non-Linear Model): 0.0247 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2259 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): 2.09E-009 Pa (1.57E-011 mm Hg) Log Koa (Koawin est ): 20.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.43E+003 Octanol/air (Koa) model: 4.03E+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 = 17.9744 E-12 cm3/molecule-sec Half-Life = 0.595 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.141 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 : 2.221E+005 Log Koc: 5.347 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.559E-002 L/mol-sec Kb Half-Life at pH 8: 144.305 days Kb Half-Life at pH 7: 3.951 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.829 (BCF = 6752) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 1.13E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.05E+013 hours (4.374E+011 days) Half-Life from Model Lake : 1.145E+014 hours (4.772E+012 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.80 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 5.12e-005 14.3 1000 Water 3.69 900 1000 Soil 50.8 1.8e+003 1000 Sediment 45.5 8.1e+003 0 Persistence Time: 3.24e+003 hr
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