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2-(4-Chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-methyl-4-quinolinecarboxamide
CCc1nnc(s1)NC(=O)c2c(c(nc3c2cccc3)c4ccc(cc4)Cl)C
InChI=1S/C21H17ClN4OS/c1-3-17-25-26-21(28-17)24-20(27)18-12(2)19(13-8-10-14(22)11-9-13)23-16-7-5-4-6-15(16)18/h4-11H,3H2,1-2H3,(H,24,26,27)
WWPGWBQYDGWPME-UHFFFAOYSA-N
CSID:1100818, http://www.chemspider.com/Chemical-Structure.1100818.html (accessed 22:53, Jun 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) = 4.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 649.50 (Adapted Stein & Brown method) Melting Pt (deg C): 282.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.23E-015 (Modified Grain method) Subcooled liquid VP: 3.69E-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): 0.1467 log Kow used: 4.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.67839 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.918E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.99 (KowWin est) Log Kaw used: -15.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.759 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6899 Biowin2 (Non-Linear Model) : 0.2753 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8850 (months ) Biowin4 (Primary Survey Model) : 3.1608 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3196 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4706 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): 4.92E-010 Pa (3.69E-012 mm Hg) Log Koa (Koawin est ): 20.759 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.1E+003 Octanol/air (Koa) model: 1.41E+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 = 14.4727 E-12 cm3/molecule-sec Half-Life = 0.739 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.869 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 : 7.816E+004 Log Koc: 4.893 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 = 3.145 (BCF = 1396) log Kow used: 4.99 (estimated) Volatilization from Water: Henry LC: 4.16E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.846E+014 hours (1.186E+013 days) Half-Life from Model Lake : 3.105E+015 hours (1.294E+014 days) Removal In Wastewater Treatment: Total removal: 77.38 percent Total biodegradation: 0.68 percent Total sludge adsorption: 76.71 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 7.96e-006 17.7 1000 Water 6.19 1.44e+003 1000 Soil 75.3 2.88e+003 1000 Sediment 18.5 1.3e+004 0 Persistence Time: 3.49e+003 hr
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