Try beta.chemspider
2-Chloro-6-methyl-3-(3-methylphenyl)quinoline
Cc1cccc(c1)c2cc3cc(ccc3nc2Cl)C
InChI=1S/C17H14ClN/c1-11-4-3-5-13(8-11)15-10-14-9-12(2)6-7-16(14)19-17(15)18/h3-10H,1-2H3
TWMRQGFTLKJUPO-UHFFFAOYSA-N
CSID:2061732, http://www.chemspider.com/Chemical-Structure.2061732.html (accessed 08:05, Jun 3, 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) = 5.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 402.96 (Adapted Stein & Brown method) Melting Pt (deg C): 152.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.53E-007 (Modified Grain method) Subcooled liquid VP: 7.04E-006 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): 0.2838 log Kow used: 5.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.2894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.01E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.382E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.65 (KowWin est) Log Kaw used: -3.910 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.560 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5470 Biowin2 (Non-Linear Model) : 0.1605 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2512 (weeks-months) Biowin4 (Primary Survey Model) : 3.1590 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0704 Biowin6 (MITI Non-Linear Model): 0.0209 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0732 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): 0.000939 Pa (7.04E-006 mm Hg) Log Koa (Koawin est ): 9.560 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0032 Octanol/air (Koa) model: 0.000891 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.103 Mackay model : 0.204 Octanol/air (Koa) model: 0.0666 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.2644 E-12 cm3/molecule-sec Half-Life = 0.620 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.434 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.154 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.01E+005 Log Koc: 5.479 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 = 3.647 (BCF = 4438) log Kow used: 5.65 (estimated) Volatilization from Water: Henry LC: 3.01E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 320 hours (13.33 days) Half-Life from Model Lake : 3628 hours (151.2 days) Removal In Wastewater Treatment: Total removal: 89.90 percent Total biodegradation: 0.76 percent Total sludge adsorption: 89.14 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.258 14.9 1000 Water 5.96 900 1000 Soil 43.6 1.8e+003 1000 Sediment 50.2 8.1e+003 0 Persistence Time: 2.12e+003 hr
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