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3-[(Benzyl{2-methyl-1-[1-(2-methyl-2-butanyl)-1H-tetrazol-5-yl]propyl}amino)methyl]-7-methyl-2(1H)-quinolinone
CCC(C)(C)n1c(nnn1)C(C(C)C)N(Cc2ccccc2)Cc3cc4ccc(cc4[nH]c3=O)C
InChI=1S/C28H36N6O/c1-7-28(5,6)34-26(30-31-32-34)25(19(2)3)33(17-21-11-9-8-10-12-21)18-23-16-22-14-13-20(4)15-24(22)29-27(23)35/h8-16,19,25H,7,17-18H2,1-6H3,(H,29,35)
WXAKYLNYSPPWBI-UHFFFAOYSA-N
CSID:2454103, http://www.chemspider.com/Chemical-Structure.2454103.html (accessed 21:23, Jul 1, 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) = 4.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 632.67 (Adapted Stein & Brown method) Melting Pt (deg C): 274.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.82E-014 (Modified Grain method) Subcooled liquid VP: 1.03E-011 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): 0.08003 log Kow used: 4.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.54621 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 : 6.51E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.414E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.83 (KowWin est) Log Kaw used: -14.575 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.405 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5263 Biowin2 (Non-Linear Model) : 0.0703 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5807 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8662 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4864 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6174 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): 1.37E-009 Pa (1.03E-011 mm Hg) Log Koa (Koawin est ): 19.405 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E+003 Octanol/air (Koa) model: 6.24E+006 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 = 250.2672 E-12 cm3/molecule-sec Half-Life = 0.043 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.513 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 : 3.445E+007 Log Koc: 7.537 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 = 3.021 (BCF = 1048) log Kow used: 4.83 (estimated) Volatilization from Water: Henry LC: 6.51E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.955E+013 hours (8.147E+011 days) Half-Life from Model Lake : 2.133E+014 hours (8.887E+012 days) Removal In Wastewater Treatment: Total removal: 71.60 percent Total biodegradation: 0.64 percent Total sludge adsorption: 70.96 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 1.64e-005 0.68 1000 Water 3.17 4.32e+003 1000 Soil 86.3 8.64e+003 1000 Sediment 10.5 3.89e+004 0 Persistence Time: 9.07e+003 hr
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