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3-{[(3-Hydroxypropyl){1-[1-(4-methoxybenzyl)-1H-tetrazol-5-yl]butyl}amino]methyl}-6-methyl-2(1H)-quinolinone
CCCC(c1nnnn1Cc2ccc(cc2)OC)N(CCCO)Cc3cc4cc(ccc4[nH]c3=O)C
InChI=1S/C27H34N6O3/c1-4-6-25(26-29-30-31-33(26)17-20-8-10-23(36-3)11-9-20)32(13-5-14-34)18-22-16-21-15-19(2)7-12-24(21)28-27(22)35/h7-12,15-16,25,34H,4-6,13-14,17-18H2,1-3H3,(H,28,35)
VEZIQYSSWCJHRO-UHFFFAOYSA-N
CSID:2455725, http://www.chemspider.com/Chemical-Structure.2455725.html (accessed 19:32, May 15, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 695.16 (Adapted Stein & Brown method) Melting Pt (deg C): 303.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.03E-019 (Modified Grain method) Subcooled liquid VP: 1.35E-016 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): 4.484 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 44.838 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 : 7.98E-023 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.483E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -20.486 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 23.136 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8642 Biowin2 (Non-Linear Model) : 0.6115 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8330 (months ) Biowin4 (Primary Survey Model) : 3.1954 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0122 Biowin6 (MITI Non-Linear Model): 0.0048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5866 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): 1.8E-014 Pa (1.35E-016 mm Hg) Log Koa (Koawin est ): 23.136 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.67E+008 Octanol/air (Koa) model: 3.36E+010 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 = 223.7787 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.574 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 : 6.51E+005 Log Koc: 5.814 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 = 0.691 (BCF = 4.907) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 7.98E-023 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.625E+019 hours (6.771E+017 days) Half-Life from Model Lake : 1.773E+020 hours (7.387E+018 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 6.7e-006 0.731 1000 Water 13.1 1.44e+003 1000 Soil 86.8 2.88e+003 1000 Sediment 0.151 1.3e+004 0 Persistence Time: 2.48e+003 hr
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