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1-Azepanyl[2-(4-ethylphenyl)-3-methyl-4-quinolinyl]methanone
CCc1ccc(cc1)c2c(c(c3ccccc3n2)C(=O)N4CCCCCC4)C
InChI=1S/C25H28N2O/c1-3-19-12-14-20(15-13-19)24-18(2)23(21-10-6-7-11-22(21)26-24)25(28)27-16-8-4-5-9-17-27/h6-7,10-15H,3-5,8-9,16-17H2,1-2H3
BIUSVVLFZVJDMA-UHFFFAOYSA-N
CSID:1660352, http://www.chemspider.com/Chemical-Structure.1660352.html (accessed 15:31, May 21, 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) = 6.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.35 (Adapted Stein & Brown method) Melting Pt (deg C): 231.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.44E-011 (Modified Grain method) Subcooled liquid VP: 2.43E-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): 0.02905 log Kow used: 6.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.1925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.32E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.430E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.08 (KowWin est) Log Kaw used: -11.023 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.103 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8897 Biowin2 (Non-Linear Model) : 0.8270 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1721 (months ) Biowin4 (Primary Survey Model) : 3.3787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0992 Biowin6 (MITI Non-Linear Model): 0.0085 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7884 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): 3.24E-007 Pa (2.43E-009 mm Hg) Log Koa (Koawin est ): 17.103 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.26 Octanol/air (Koa) model: 3.11E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 49.7667 E-12 cm3/molecule-sec Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.579 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.831E+006 Log Koc: 6.452 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 = 3.981 (BCF = 9580) log Kow used: 6.08 (estimated) Volatilization from Water: Henry LC: 2.32E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.871E+009 hours (2.029E+008 days) Half-Life from Model Lake : 5.314E+010 hours (2.214E+009 days) Removal In Wastewater Treatment: Total removal: 92.47 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.70 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 0.00033 5.16 1000 Water 2.22 1.44e+003 1000 Soil 49.1 2.88e+003 1000 Sediment 48.7 1.3e+004 0 Persistence Time: 5.34e+003 hr
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