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2-(4-Chlorophenyl)-N-(3-cyano-4,5-dimethyl-2-thienyl)-4-quinolinecarboxamide
Cc1c(sc(c1C#N)NC(=O)c2cc(nc3c2cccc3)c4ccc(cc4)Cl)C
InChI=1S/C23H16ClN3OS/c1-13-14(2)29-23(19(13)12-25)27-22(28)18-11-21(15-7-9-16(24)10-8-15)26-20-6-4-3-5-17(18)20/h3-11H,1-2H3,(H,27,28)
AUHXDVSGHVYNJB-UHFFFAOYSA-N
CSID:3550290, http://www.chemspider.com/Chemical-Structure.3550290.html (accessed 01:31, Apr 30, 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) = 6.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 647.46 (Adapted Stein & Brown method) Melting Pt (deg C): 281.48 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.09E-015 (Modified Grain method) Subcooled liquid VP: 4.18E-012 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): 0.005687 log Kow used: 6.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.013295 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.68E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.889E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.27 (KowWin est) Log Kaw used: -14.634 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.904 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9927 Biowin2 (Non-Linear Model) : 0.9720 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7827 (months ) Biowin4 (Primary Survey Model) : 3.0826 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1698 Biowin6 (MITI Non-Linear Model): 0.0010 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7365 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): 5.57E-010 Pa (4.18E-012 mm Hg) Log Koa (Koawin est ): 20.904 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.38E+003 Octanol/air (Koa) model: 1.97E+008 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 = 42.0075 E-12 cm3/molecule-sec Half-Life = 0.255 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.055 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 : 2.26E+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 = 4.128 (BCF = 1.343e+004) log Kow used: 6.27 (estimated) Volatilization from Water: Henry LC: 5.68E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.107E+013 hours (8.78E+011 days) Half-Life from Model Lake : 2.299E+014 hours (9.578E+012 days) Removal In Wastewater Treatment: Total removal: 93.02 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.24 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 5.93e-005 6.11 1000 Water 1.87 1.44e+003 1000 Soil 46.9 2.88e+003 1000 Sediment 51.3 1.3e+004 0 Persistence Time: 5.61e+003 hr
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