Try beta.chemspider
[6-Chloro-2-(2-pyridinyl)-4-quinolinyl][4-(2-furoyl)-1-piperazinyl]methanone
c1ccnc(c1)c2cc(c3cc(ccc3n2)Cl)C(=O)N4CCN(CC4)C(=O)c5ccco5
InChI=1S/C24H19ClN4O3/c25-16-6-7-19-17(14-16)18(15-21(27-19)20-4-1-2-8-26-20)23(30)28-9-11-29(12-10-28)24(31)22-5-3-13-32-22/h1-8,13-15H,9-12H2
OBUKKGSQMPWBGM-UHFFFAOYSA-N
CSID:1660389, http://www.chemspider.com/Chemical-Structure.1660389.html (accessed 06:10, Jun 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) = 1.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 636.67 (Adapted Stein & Brown method) Melting Pt (deg C): 276.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-014 (Modified Grain method) Subcooled liquid VP: 8.05E-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): 82.49 log Kow used: 1.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 17.611 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.695E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.49 (KowWin est) Log Kaw used: -18.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.745 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6181 Biowin2 (Non-Linear Model) : 0.1668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6824 (recalcitrant) Biowin4 (Primary Survey Model) : 3.4298 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2221 Biowin6 (MITI Non-Linear Model): 0.0009 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5907 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): 1.07E-009 Pa (8.05E-012 mm Hg) Log Koa (Koawin est ): 19.745 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.8E+003 Octanol/air (Koa) model: 1.36E+007 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 = 90.0332 E-12 cm3/molecule-sec Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.426 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 1.047E+006 Log Koc: 6.020 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 = 0.451 (BCF = 2.824) log Kow used: 1.49 (estimated) Volatilization from Water: Henry LC: 1.36E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.101E+016 hours (3.792E+015 days) Half-Life from Model Lake : 9.928E+017 hours (4.137E+016 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.88 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 1.95e-008 2.85 1000 Water 37.6 4.32e+003 1000 Soil 62.3 8.64e+003 1000 Sediment 0.0977 3.89e+004 0 Persistence Time: 2.06e+003 hr
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