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2-Ethoxy-4-(2-oxo-1,2,3,4-tetrahydrobenzo[h]quinolin-4-yl)phenyl cyclohexanecarboxylate
CCOc1cc(ccc1OC(=O)C2CCCCC2)C3CC(=O)Nc4c3ccc5c4cccc5
InChI=1S/C28H29NO4/c1-2-32-25-16-20(13-15-24(25)33-28(31)19-9-4-3-5-10-19)23-17-26(30)29-27-21-11-7-6-8-18(21)12-14-22(23)27/h6-8,11-16,19,23H,2-5,9-10,17H2,1H3,(H,29,30)
SYDGPOBYZXAQQY-UHFFFAOYSA-N
CSID:2154448, http://www.chemspider.com/Chemical-Structure.2154448.html (accessed 13:26, Apr 23, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.40 (Adapted Stein & Brown method) Melting Pt (deg C): 273.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-011 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): 0.007269 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0009985 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.606E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -11.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.050 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1073 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1720 (months ) Biowin4 (Primary Survey Model) : 3.6508 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3030 Biowin6 (MITI Non-Linear Model): 0.0730 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0564 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 18.050 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 2.75E+005 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 = 126.6614 E-12 cm3/molecule-sec Half-Life = 0.084 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.013 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 : 2.751E+006 Log Koc: 6.440 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.756E-002 L/mol-sec Kb Half-Life at pH 8: 91.618 days Kb Half-Life at pH 7: 2.508 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 4.126 (BCF = 1.337e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 4.06E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.037E+010 hours (1.265E+009 days) Half-Life from Model Lake : 3.313E+011 hours (1.38E+010 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 0.00881 2.03 1000 Water 2.05 1.44e+003 1000 Soil 41.9 2.88e+003 1000 Sediment 56 1.3e+004 0 Persistence Time: 4.92e+003 hr
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