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3-[5-(1-Piperidinylmethyl)-1H-indol-2-yl]-6-(1H-pyrazol-4-yl)-2(1H)-quinolinone
C1CCN(CC1)CC2=CC3=C(C=C2)NC(=C3)C4=CC5=C(C=CC(=C5)C6=CNN=C6)NC4=O
InChI=1S/C26H25N5O/c32-26-22(12-20-11-18(5-7-24(20)30-26)21-14-27-28-15-21)25-13-19-10-17(4-6-23(19)29-25)16-31-8-2-1-3-9-31/h4-7,10-15,29H,1-3,8-9,16H2,(H,27,28)(H,30,32)
JRWKQEATLFJZFB-UHFFFAOYSA-N
CSID:9865090, http://www.chemspider.com/Chemical-Structure.9865090.html (accessed 12:29, May 4, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 727.24 (Adapted Stein & Brown method) Melting Pt (deg C): 318.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.52E-017 (Modified Grain method) Subcooled liquid VP: 3.1E-014 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): 0.7037 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.5466 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.204E-017 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.09 (KowWin est) Log Kaw used: -20.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 24.317 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5508 Biowin2 (Non-Linear Model) : 0.0733 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9542 (months ) Biowin4 (Primary Survey Model) : 3.1541 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3829 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.3464 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): 4.13E-012 Pa (3.1E-014 mm Hg) Log Koa (Koawin est ): 24.317 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.26E+005 Octanol/air (Koa) model: 5.09E+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 = 421.9001 E-12 cm3/molecule-sec Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 18.253 Min Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs 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 : 1.146E+006 Log Koc: 6.059 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 = 2.449 (BCF = 281) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 1.45E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.31E+018 hours (3.462E+017 days) Half-Life from Model Lake : 9.065E+019 hours (3.777E+018 days) Removal In Wastewater Treatment: Total removal: 34.34 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.98 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 4.94e-008 0.391 1000 Water 8.37 1.44e+003 1000 Soil 88.5 2.88e+003 1000 Sediment 3.13 1.3e+004 0 Persistence Time: 2.95e+003 hr
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