Try beta.chemspider
2-(4-Chlorophenyl)-2-oxoethyl 3,6-dimethyl-2-phenyl-4-quinolinecarboxylate
Cc1ccc2c(c1)c(c(c(n2)c3ccccc3)C)C(=O)OCC(=O)c4ccc(cc4)Cl
InChI=1S/C26H20ClNO3/c1-16-8-13-22-21(14-16)24(17(2)25(28-22)19-6-4-3-5-7-19)26(30)31-15-23(29)18-9-11-20(27)12-10-18/h3-14H,15H2,1-2H3
BWBUMKHHHKNCDU-UHFFFAOYSA-N
CSID:1478629, http://www.chemspider.com/Chemical-Structure.1478629.html (accessed 14:45, Jul 16, 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) = 6.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 570.76 (Adapted Stein & Brown method) Melting Pt (deg C): 245.65 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.72E-012 (Modified Grain method) Subcooled liquid VP: 4.24E-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): 0.007955 log Kow used: 6.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.089488 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.90E-013 atm-m3/mole Group Method: 2.62E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.223E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.32 (KowWin est) Log Kaw used: -10.926 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.246 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7789 Biowin2 (Non-Linear Model) : 0.8128 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0326 (months ) Biowin4 (Primary Survey Model) : 3.1367 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1318 Biowin6 (MITI Non-Linear Model): 0.0129 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4308 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): 5.65E-008 Pa (4.24E-010 mm Hg) Log Koa (Koawin est ): 17.246 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 53.1 Octanol/air (Koa) model: 4.33E+004 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 = 17.2089 E-12 cm3/molecule-sec Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.458 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 : 1.019E+006 Log Koc: 6.008 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 = 3.328 (BCF = 2128) log Kow used: 6.32 (estimated) Volatilization from Water: Henry LC: 2.9E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.186E+009 hours (1.744E+008 days) Half-Life from Model Lake : 4.567E+010 hours (1.903E+009 days) Removal In Wastewater Treatment: Total removal: 93.13 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.35 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 0.00233 14.9 1000 Water 1.81 1.44e+003 1000 Soil 46.2 2.88e+003 1000 Sediment 52 1.3e+004 0 Persistence Time: 5.64e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight