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2-(5-Chloro-2-thienyl)-N-(2-pyrimidinyl)-4-quinolinecarboxamide
c1ccc2c(c1)c(cc(n2)c3ccc(s3)Cl)C(=O)Nc4ncccn4
InChI=1S/C18H11ClN4OS/c19-16-7-6-15(25-16)14-10-12(11-4-1-2-5-13(11)22-14)17(24)23-18-20-8-3-9-21-18/h1-10H,(H,20,21,23,24)
KJXAIDZGZHGQKE-UHFFFAOYSA-N
CSID:12618843, http://www.chemspider.com/Chemical-Structure.12618843.html (accessed 15:36, 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) = 3.82 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.35 (Adapted Stein & Brown method) Melting Pt (deg C): 253.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.76E-013 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 2.702 log Kow used: 3.82 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.0848 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Thiophenes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.28E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.503E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.82 (KowWin est) Log Kaw used: -12.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.241 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6006 Biowin2 (Non-Linear Model) : 0.1788 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1277 (months ) Biowin4 (Primary Survey Model) : 3.3586 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1642 Biowin6 (MITI Non-Linear Model): 0.0020 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0884 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 16.241 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 4.28E+003 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 = 12.7529 E-12 cm3/molecule-sec Half-Life = 0.839 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 10.065 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 : 1.48E+004 Log Koc: 4.170 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 = 2.238 (BCF = 172.9) log Kow used: 3.82 (estimated) Volatilization from Water: Henry LC: 9.28E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.208E+011 hours (5.035E+009 days) Half-Life from Model Lake : 1.318E+012 hours (5.493E+010 days) Removal In Wastewater Treatment: Total removal: 22.57 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.31 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 0.000451 20.1 1000 Water 8.72 1.44e+003 1000 Soil 89.6 2.88e+003 1000 Sediment 1.68 1.3e+004 0 Persistence Time: 2.89e+003 hr
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