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3,3-Dimethyl-2-oxobutyl 6-chloro-2-(4-chlorophenyl)-4-quinolinecarboxylate
CC(C)(C)C(=O)COC(=O)c1cc(nc2c1cc(cc2)Cl)c3ccc(cc3)Cl
InChI=1S/C22H19Cl2NO3/c1-22(2,3)20(26)12-28-21(27)17-11-19(13-4-6-14(23)7-5-13)25-18-9-8-15(24)10-16(17)18/h4-11H,12H2,1-3H3
XTSZOIDZYYSAPL-UHFFFAOYSA-N
CSID:2906257, http://www.chemspider.com/Chemical-Structure.2906257.html (accessed 13:00, Apr 25, 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) = 5.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 516.93 (Adapted Stein & Brown method) Melting Pt (deg C): 220.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.32E-011 (Modified Grain method) Subcooled liquid VP: 1.02E-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): 0.02569 log Kow used: 5.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0741 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.774E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.83 (KowWin est) Log Kaw used: -10.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.900 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1816 Biowin2 (Non-Linear Model) : 0.0065 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7716 (months ) Biowin4 (Primary Survey Model) : 2.9697 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1315 Biowin6 (MITI Non-Linear Model): 0.0081 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4989 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): 1.36E-006 Pa (1.02E-008 mm Hg) Log Koa (Koawin est ): 15.900 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.21 Octanol/air (Koa) model: 1.95E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.988 Mackay model : 0.994 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.9765 E-12 cm3/molecule-sec Half-Life = 2.149 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 25.791 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.141E+005 Log Koc: 5.057 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.242E-001 L/mol-sec Kb Half-Life at pH 8: 12.852 days Kb Half-Life at pH 7: 128.523 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.786 (BCF = 6104) log Kow used: 5.83 (estimated) Volatilization from Water: Henry LC: 2.08E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.743E+008 hours (2.393E+007 days) Half-Life from Model Lake : 6.265E+009 hours (2.611E+008 days) Removal In Wastewater Treatment: Total removal: 91.27 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.51 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 0.000728 51.6 1000 Water 2.86 1.44e+003 1000 Soil 53.4 2.88e+003 1000 Sediment 43.8 1.3e+004 0 Persistence Time: 4.92e+003 hr
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