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N-(3-Chloro-4-methylphenyl)-2-(2-furyl)-4-quinolinecarboxamide
Cc1ccc(cc1Cl)NC(=O)c2cc(nc3c2cccc3)c4ccco4
InChI=1S/C21H15ClN2O2/c1-13-8-9-14(11-17(13)22)23-21(25)16-12-19(20-7-4-10-26-20)24-18-6-3-2-5-15(16)18/h2-12H,1H3,(H,23,25)
ALLWKHZOROSWKH-UHFFFAOYSA-N
CSID:873068, http://www.chemspider.com/Chemical-Structure.873068.html (accessed 15:46, Jul 6, 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) = 5.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 563.20 (Adapted Stein & Brown method) Melting Pt (deg C): 242.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-012 (Modified Grain method) Subcooled liquid VP: 6.66E-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): 0.1972 log Kow used: 5.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.57314 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.78E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.190E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.17 (KowWin est) Log Kaw used: -12.398 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.568 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6572 Biowin2 (Non-Linear Model) : 0.2910 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0617 (months ) Biowin4 (Primary Survey Model) : 3.2958 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1026 Biowin6 (MITI Non-Linear Model): 0.0035 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5556 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): 8.88E-008 Pa (6.66E-010 mm Hg) Log Koa (Koawin est ): 17.568 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 33.8 Octanol/air (Koa) model: 9.08E+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 = 89.2120 E-12 cm3/molecule-sec Half-Life = 0.120 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.439 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.257E+005 Log Koc: 5.354 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 = 3.285 (BCF = 1926) log Kow used: 5.18 (estimated) Volatilization from Water: Henry LC: 9.78E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.14E+011 hours (4.751E+009 days) Half-Life from Model Lake : 1.244E+012 hours (5.183E+010 days) Removal In Wastewater Treatment: Total removal: 82.41 percent Total biodegradation: 0.71 percent Total sludge adsorption: 81.70 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 7.72e-005 2.88 1000 Water 5.46 1.44e+003 1000 Soil 70.5 2.88e+003 1000 Sediment 24 1.3e+004 0 Persistence Time: 3.73e+003 hr
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