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8-Methyl-3-{[{1-[1-(2-phenylethyl)-1H-tetrazol-5-yl]propyl}(3-pyridinylmethyl)amino]methyl}-2(1H)-quinolinone
CCC(c1nnnn1CCc2ccccc2)N(Cc3cccnc3)Cc4cc5cccc(c5[nH]c4=O)C
InChI=1S/C29H31N7O/c1-3-26(28-32-33-34-36(28)16-14-22-10-5-4-6-11-22)35(19-23-12-8-15-30-18-23)20-25-17-24-13-7-9-21(2)27(24)31-29(25)37/h4-13,15,17-18,26H,3,14,16,19-20H2,1-2H3,(H,31,37)
NOBIZEKWIQHJBM-UHFFFAOYSA-N
CSID:2452098, http://www.chemspider.com/Chemical-Structure.2452098.html (accessed 09:30, Jun 5, 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) = 3.22 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 694.44 (Adapted Stein & Brown method) Melting Pt (deg C): 303.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.81E-016 (Modified Grain method) Subcooled liquid VP: 2.35E-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): 28.18 log Kow used: 3.22 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.04 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 : 2.21E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.172E-018 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.22 (KowWin est) Log Kaw used: -19.044 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.264 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6003 Biowin2 (Non-Linear Model) : 0.0982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4575 (recalcitrant) Biowin4 (Primary Survey Model) : 2.9021 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5743 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6355 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): 3.13E-011 Pa (2.35E-013 mm Hg) Log Koa (Koawin est ): 22.264 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.57E+004 Octanol/air (Koa) model: 4.51E+009 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 = 194.8937 E-12 cm3/molecule-sec Half-Life = 0.055 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.659 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 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 : 1.979E+008 Log Koc: 8.296 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 = 1.776 (BCF = 59.67) log Kow used: 3.22 (estimated) Volatilization from Water: Henry LC: 2.21E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.886E+017 hours (2.452E+016 days) Half-Life from Model Lake : 6.421E+018 hours (2.675E+017 days) Removal In Wastewater Treatment: Total removal: 8.06 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.92 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 3.74e-008 0.796 1000 Water 5.69 4.32e+003 1000 Soil 94 8.64e+003 1000 Sediment 0.286 3.89e+004 0 Persistence Time: 7.07e+003 hr
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