N-(2-Carbamoylphenyl)-2-(4-methylphenyl)-4-quinolinecarboxamide
Cc1ccc(cc1)c2cc(c3ccccc3n2)C(=O)Nc4ccccc4C(=O)N
InChI=1S/C24H19N3O2/c1-15-10-12-16(13-11-15)22-14-19(17-6-2-4-8-20(17)26-22)24(29)27-21-9-5-3-7-18(21)23(25)28/h2-14H,1H3,(H2,25,28)(H,27,29)
KSRMPPFXYZHMNZ-UHFFFAOYSA-N
CSID:1026726, http://www.chemspider.com/Chemical-Structure.1026726.html (accessed 20:30, Apr 19, 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) = 4.53 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 676.11 (Adapted Stein & Brown method) Melting Pt (deg C): 294.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.18E-016 (Modified Grain method) Subcooled liquid VP: 7.26E-013 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): 0.5444 log Kow used: 4.53 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5135 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.62E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.619E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.53 (KowWin est) Log Kaw used: -15.453 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.983 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0409 Biowin2 (Non-Linear Model) : 0.9721 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1730 (months ) Biowin4 (Primary Survey Model) : 3.6397 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0211 Biowin6 (MITI Non-Linear Model): 0.0078 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9120 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): 9.68E-011 Pa (7.26E-013 mm Hg) Log Koa (Koawin est ): 19.983 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.1E+004 Octanol/air (Koa) model: 2.36E+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 = 25.6177 E-12 cm3/molecule-sec Half-Life = 0.418 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.010 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 : 8.01E+004 Log Koc: 4.904 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.784 (BCF = 608.8) log Kow used: 4.53 (estimated) Volatilization from Water: Henry LC: 8.62E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.327E+014 hours (5.527E+012 days) Half-Life from Model Lake : 1.447E+015 hours (6.03E+013 days) Removal In Wastewater Treatment: Total removal: 57.60 percent Total biodegradation: 0.53 percent Total sludge adsorption: 57.07 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 0.000102 10 1000 Water 7.61 1.44e+003 1000 Soil 84.3 2.88e+003 1000 Sediment 8.06 1.3e+004 0 Persistence Time: 3.11e+003 hr
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