Ethyl 4-(2-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarboxylate
CCOC(=O)C1=C(NC2=C(C1c3ccccc3Br)C(=O)CC(C2)(C)C)C
InChI=1S/C21H24BrNO3/c1-5-26-20(25)17-12(2)23-15-10-21(3,4)11-16(24)19(15)18(17)13-8-6-7-9-14(13)22/h6-9,18,23H,5,10-11H2,1-4H3
WQOLJHTVRJWNHL-UHFFFAOYSA-N
CSID:2144718, http://www.chemspider.com/Chemical-Structure.2144718.html (accessed 14:15, Sep 21, 2023)
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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.62 (Adapted Stein & Brown method) Melting Pt (deg C): 204.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.02E-009 (Modified Grain method) Subcooled liquid VP: 7.98E-008 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): 1.308 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.5183 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.86E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.292E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -9.932 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.922 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6436 Biowin2 (Non-Linear Model) : 0.2652 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9939 (months ) Biowin4 (Primary Survey Model) : 3.1187 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3104 Biowin6 (MITI Non-Linear Model): 0.0506 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5363 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): 1.06E-005 Pa (7.98E-008 mm Hg) Log Koa (Koawin est ): 14.922 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.282 Octanol/air (Koa) model: 205 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.911 Mackay model : 0.958 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 153.0597 E-12 cm3/molecule-sec Half-Life = 0.070 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.839 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 14.787499 E-17 cm3/molecule-sec Half-Life = 0.077 Days (at 7E11 mol/cm3) Half-Life = 1.860 Hrs Fraction sorbed to airborne particulates (phi): 0.934 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.142E+004 Log Koc: 4.331 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.954E-003 L/mol-sec Kb Half-Life at pH 8: 11.238 years Kb Half-Life at pH 7: 112.381 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.144 (BCF = 1393) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 2.86E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.187E+008 hours (1.745E+007 days) Half-Life from Model Lake : 4.568E+009 hours (1.903E+008 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 0.000177 0.882 1000 Water 6.22 1.44e+003 1000 Soil 75.2 2.88e+003 1000 Sediment 18.6 1.3e+004 0 Persistence Time: 3.47e+003 hr
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