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4-{[(2-Chloro-7,8-dimethyl-3-quinolinyl)methyl]amino}benzonitrile
Cc1ccc2cc(c(nc2c1C)Cl)CNc3ccc(cc3)C#N
InChI=1S/C19H16ClN3/c1-12-3-6-15-9-16(19(20)23-18(15)13(12)2)11-22-17-7-4-14(10-21)5-8-17/h3-9,22H,11H2,1-2H3
LQYXYVXTSMCWNW-UHFFFAOYSA-N
CSID:10828885, http://www.chemspider.com/Chemical-Structure.10828885.html (accessed 06:34, Jul 9, 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) = 5.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 468.96 (Adapted Stein & Brown method) Melting Pt (deg C): 198.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.49E-009 (Modified Grain method) Subcooled liquid VP: 1.66E-007 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): 0.2577 log Kow used: 5.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.56191 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.37E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.091E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.02 (KowWin est) Log Kaw used: -9.014 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.034 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5945 Biowin2 (Non-Linear Model) : 0.5780 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9144 (months ) Biowin4 (Primary Survey Model) : 2.9075 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2404 Biowin6 (MITI Non-Linear Model): 0.0013 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2629 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): 2.21E-005 Pa (1.66E-007 mm Hg) Log Koa (Koawin est ): 14.034 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.136 Octanol/air (Koa) model: 26.5 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.83 Mackay model : 0.916 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.7627 E-12 cm3/molecule-sec Half-Life = 0.234 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.805 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.873 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.784E+004 Log Koc: 4.891 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 = 3.163 (BCF = 1456) log Kow used: 5.02 (estimated) Volatilization from Water: Henry LC: 2.37E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.432E+007 hours (1.847E+006 days) Half-Life from Model Lake : 4.835E+008 hours (2.014E+007 days) Removal In Wastewater Treatment: Total removal: 78.33 percent Total biodegradation: 0.68 percent Total sludge adsorption: 77.64 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 0.000729 5.61 1000 Water 6.09 1.44e+003 1000 Soil 74.5 2.88e+003 1000 Sediment 19.4 1.3e+004 0 Persistence Time: 3.51e+003 hr
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