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N-(4-Chlorobenzyl)-2-(5-methyl-2-furyl)-4-quinolinecarboxamide
Cc1ccc(o1)c2cc(c3ccccc3n2)C(=O)NCc4ccc(cc4)Cl
InChI=1S/C22H17ClN2O2/c1-14-6-11-21(27-14)20-12-18(17-4-2-3-5-19(17)25-20)22(26)24-13-15-7-9-16(23)10-8-15/h2-12H,13H2,1H3,(H,24,26)
FAGUDOJGIQQGOF-UHFFFAOYSA-N
CSID:865595, http://www.chemspider.com/Chemical-Structure.865595.html (accessed 00:49, Jul 7, 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) = 5.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 574.81 (Adapted Stein & Brown method) Melting Pt (deg C): 247.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.28E-012 (Modified Grain method) Subcooled liquid VP: 3.33E-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): 0.1067 log Kow used: 5.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.14E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.948E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.39 (KowWin est) Log Kaw used: -12.892 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.282 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6505 Biowin2 (Non-Linear Model) : 0.2517 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0307 (months ) Biowin4 (Primary Survey Model) : 3.2756 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2000 Biowin6 (MITI Non-Linear Model): 0.0021 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5629 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): 4.44E-008 Pa (3.33E-010 mm Hg) Log Koa (Koawin est ): 18.282 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 67.6 Octanol/air (Koa) model: 4.7E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 105.3961 E-12 cm3/molecule-sec Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.218 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.833E+006 Log Koc: 6.263 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 = 3.448 (BCF = 2805) log Kow used: 5.39 (estimated) Volatilization from Water: Henry LC: 3.14E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.62E+011 hours (1.508E+010 days) Half-Life from Model Lake : 3.949E+012 hours (1.645E+011 days) Removal In Wastewater Treatment: Total removal: 86.73 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.99 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 4.63e-005 2.44 1000 Water 4.51 1.44e+003 1000 Soil 64.3 2.88e+003 1000 Sediment 31.2 1.3e+004 0 Persistence Time: 4.09e+003 hr
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