Try beta.chemspider
2-(2-Chlorophenyl)-N-(imidazo[2,1-b][1,3]thiazol-6-ylmethyl)-4-quinolinecarboxamide
c1ccc2c(c1)c(cc(n2)c3ccccc3Cl)C(=O)NCc4cn5ccsc5n4
InChI=1S/C22H15ClN4OS/c23-18-7-3-1-6-16(18)20-11-17(15-5-2-4-8-19(15)26-20)21(28)24-12-14-13-27-9-10-29-22(27)25-14/h1-11,13H,12H2,(H,24,28)
AKUDGMDGNUTTAI-UHFFFAOYSA-N
CSID:3545341, http://www.chemspider.com/Chemical-Structure.3545341.html (accessed 20:30, May 21, 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) = 5.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 689.79 (Adapted Stein & Brown method) Melting Pt (deg C): 301.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-016 (Modified Grain method) Subcooled liquid VP: 3.13E-013 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): 0.008692 log Kow used: 5.06 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0359 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imidazoles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.50E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.630E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.06 (KowWin est) Log Kaw used: -18.576 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.636 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5758 Biowin2 (Non-Linear Model) : 0.0942 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0126 (months ) Biowin4 (Primary Survey Model) : 3.2835 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3584 Biowin6 (MITI Non-Linear Model): 0.0005 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.2866 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): 4.17E-011 Pa (3.13E-013 mm Hg) Log Koa (Koawin est ): 23.636 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.19E+004 Octanol/air (Koa) model: 1.06E+011 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 = 34.1668 E-12 cm3/molecule-sec Half-Life = 0.313 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.757 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 : 7.541E+005 Log Koc: 5.877 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 = 3.195 (BCF = 1565) log Kow used: 5.06 (estimated) Volatilization from Water: Henry LC: 6.5E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.844E+017 hours (7.681E+015 days) Half-Life from Model Lake : 2.011E+018 hours (8.38E+016 days) Removal In Wastewater Treatment: Total removal: 79.52 percent Total biodegradation: 0.69 percent Total sludge adsorption: 78.83 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 1.61e-007 7.51 1000 Water 5.92 1.44e+003 1000 Soil 73.5 2.88e+003 1000 Sediment 20.6 1.3e+004 0 Persistence Time: 3.58e+003 hr
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