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1-Azepanyl[6-chloro-2-(2,4-dimethylphenyl)-4-quinolinyl]methanone
Cc1ccc(c(c1)C)c2cc(c3cc(ccc3n2)Cl)C(=O)N4CCCCCC4
InChI=1S/C24H25ClN2O/c1-16-7-9-19(17(2)13-16)23-15-21(20-14-18(25)8-10-22(20)26-23)24(28)27-11-5-3-4-6-12-27/h7-10,13-15H,3-6,11-12H2,1-2H3
QQAGTFQQNCSTBP-UHFFFAOYSA-N
CSID:3695944, http://www.chemspider.com/Chemical-Structure.3695944.html (accessed 09:40, Jun 4, 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) = 6.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 548.44 (Adapted Stein & Brown method) Melting Pt (deg C): 235.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.65E-012 (Modified Grain method) Subcooled liquid VP: 1.6E-009 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): 0.0161 log Kow used: 6.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.14214 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.29E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.778E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.23 (KowWin est) Log Kaw used: -11.278 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6976 Biowin2 (Non-Linear Model) : 0.3228 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9203 (months ) Biowin4 (Primary Survey Model) : 3.1839 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0652 Biowin6 (MITI Non-Linear Model): 0.0051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.2657 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): 2.13E-007 Pa (1.6E-009 mm Hg) Log Koa (Koawin est ): 17.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.1 Octanol/air (Koa) model: 7.91E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.4682 E-12 cm3/molecule-sec Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.953 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.325E+006 Log Koc: 6.366 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 = 4.099 (BCF = 1.257e+004) log Kow used: 6.23 (estimated) Volatilization from Water: Henry LC: 1.29E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.997E+009 hours (3.749E+008 days) Half-Life from Model Lake : 9.815E+010 hours (4.089E+009 days) Removal In Wastewater Treatment: Total removal: 92.92 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.15 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 0.000273 5.91 1000 Water 1.94 1.44e+003 1000 Soil 47.2 2.88e+003 1000 Sediment 50.8 1.3e+004 0 Persistence Time: 5.55e+003 hr
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