1-(10,11-Dihydro-5H-dibenzo[b,f]azepin-5-yl)-2-[(2,2,4-trimethyl-1,2-dihydro-6-quinolinyl)oxy]ethanone
CC1=CC(Nc2c1cc(cc2)OCC(=O)N3c4ccccc4CCc5c3cccc5)(C)C
InChI=1S/C28H28N2O2/c1-19-17-28(2,3)29-24-15-14-22(16-23(19)24)32-18-27(31)30-25-10-6-4-8-20(25)12-13-21-9-5-7-11-26(21)30/h4-11,14-17,29H,12-13,18H2,1-3H3
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CSID:1103332, http://www.chemspider.com/Chemical-Structure.1103332.html (accessed 19:16, 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) = 5.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.63 (Adapted Stein & Brown method) Melting Pt (deg C): 245.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.73E-012 (Modified Grain method) Subcooled liquid VP: 4.28E-010 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): 0.004028 log Kow used: 5.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.017292 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.99E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.399E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.41 (KowWin est) Log Kaw used: -10.913 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.323 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5791 Biowin2 (Non-Linear Model) : 0.3644 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6519 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1189 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2833 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7454 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): 5.71E-008 Pa (4.28E-010 mm Hg) Log Koa (Koawin est ): 16.323 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 52.6 Octanol/air (Koa) model: 5.16E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 158.8870 E-12 cm3/molecule-sec Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.808 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs 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 : 2.897E+006 Log Koc: 6.462 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 = 3.464 (BCF = 2910) log Kow used: 5.41 (estimated) Volatilization from Water: Henry LC: 2.99E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.035E+009 hours (1.681E+008 days) Half-Life from Model Lake : 4.401E+010 hours (1.834E+009 days) Removal In Wastewater Treatment: Total removal: 87.04 percent Total biodegradation: 0.74 percent Total sludge adsorption: 86.30 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 0.00106 0.897 1000 Water 2.3 4.32e+003 1000 Soil 71.1 8.64e+003 1000 Sediment 26.6 3.89e+004 0 Persistence Time: 9.79e+003 hr
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