2-[(3-Pyridinylcarbonyl)amino]ethyl 2-[(7-chloro-4-quinolinyl)amino]benzoate
c1ccc(c(c1)C(=O)OCCNC(=O)c2cccnc2)Nc3ccnc4c3ccc(c4)Cl
InChI=1S/C24H19ClN4O3/c25-17-7-8-18-21(9-11-27-22(18)14-17)29-20-6-2-1-5-19(20)24(31)32-13-12-28-23(30)16-4-3-10-26-15-16/h1-11,14-15H,12-13H2,(H,27,29)(H,28,30)
XHMFPDMOPBXSDM-UHFFFAOYSA-N
CSID:62064, http://www.chemspider.com/Chemical-Structure.62064.html (accessed 22:53, Mar 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) = 4.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 645.78 (Adapted Stein & Brown method) Melting Pt (deg C): 280.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.9E-015 (Modified Grain method) Subcooled liquid VP: 4.63E-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): 0.09267 log Kow used: 4.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.90102 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.35E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.378E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.95 (KowWin est) Log Kaw used: -20.522 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.472 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3484 Biowin2 (Non-Linear Model) : 0.1065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7419 (recalcitrant) Biowin4 (Primary Survey Model) : 3.3449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1264 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.7876 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): 6.17E-010 Pa (4.63E-012 mm Hg) Log Koa (Koawin est ): 25.472 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.86E+003 Octanol/air (Koa) model: 7.28E+012 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 = 118.0992 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.087 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 : 3.278E+005 Log Koc: 5.516 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.004E-002 L/mol-sec Kb Half-Life at pH 8: 160.318 days Kb Half-Life at pH 7: 4.389 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.110 (BCF = 1289) log Kow used: 4.95 (estimated) Volatilization from Water: Henry LC: 7.35E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.684E+019 hours (7.016E+017 days) Half-Life from Model Lake : 1.837E+020 hours (7.654E+018 days) Removal In Wastewater Treatment: Total removal: 76.05 percent Total biodegradation: 0.67 percent Total sludge adsorption: 75.39 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 4.14e-011 2.17 1000 Water 2.98 4.32e+003 1000 Soil 84 8.64e+003 1000 Sediment 13 3.89e+004 0 Persistence Time: 9.35e+003 hr
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