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3-{[Benzyl(ethyl)amino][1-(2-methoxyethyl)-1H-tetrazol-5-yl]methyl}-6-methyl-2(1H)-quinolinone
CCN(Cc1ccccc1)C(c2cc3cc(ccc3[nH]c2=O)C)c4nnnn4CCOC
InChI=1S/C24H28N6O2/c1-4-29(16-18-8-6-5-7-9-18)22(23-26-27-28-30(23)12-13-32-3)20-15-19-14-17(2)10-11-21(19)25-24(20)31/h5-11,14-15,22H,4,12-13,16H2,1-3H3,(H,25,31)
KVQTVFZSHHOLIK-UHFFFAOYSA-N
CSID:568657, http://www.chemspider.com/Chemical-Structure.568657.html (accessed 07:42, Apr 23, 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) = 1.80 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.90 (Adapted Stein & Brown method) Melting Pt (deg C): 267.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.85E-014 (Modified Grain method) Subcooled liquid VP: 2.66E-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): 56.21 log Kow used: 1.80 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 320.71 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 : 1.85E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.923E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.80 (KowWin est) Log Kaw used: -17.121 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.921 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3819 Biowin2 (Non-Linear Model) : 0.0237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8728 (months ) Biowin4 (Primary Survey Model) : 3.0678 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3344 Biowin6 (MITI Non-Linear Model): 0.0007 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1099 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): 3.55E-009 Pa (2.66E-011 mm Hg) Log Koa (Koawin est ): 18.921 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 846 Octanol/air (Koa) model: 2.05E+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 = 197.4846 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.650 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 : 4.937E+005 Log Koc: 5.693 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 = 0.683 (BCF = 4.814) log Kow used: 1.80 (estimated) Volatilization from Water: Henry LC: 1.85E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.582E+015 hours (2.742E+014 days) Half-Life from Model Lake : 7.18E+016 hours (2.992E+015 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.00 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 9.13e-008 0.79 1000 Water 27.7 1.44e+003 1000 Soil 72.2 2.88e+003 1000 Sediment 0.0886 1.3e+004 0 Persistence Time: 1.71e+003 hr
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