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5,8-Dimethyl-3-{[{[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}(2-phenylethyl)amino]methyl}-2(1H)-quinolinone
Cc1ccc(c2c1cc(c(=O)[nH]2)CN(CCc3ccccc3)Cc4nnnn4C(C)(C)C)C
InChI=1S/C26H32N6O/c1-18-11-12-19(2)24-22(18)15-21(25(33)27-24)16-31(14-13-20-9-7-6-8-10-20)17-23-28-29-30-32(23)26(3,4)5/h6-12,15H,13-14,16-17H2,1-5H3,(H,27,33)
MVLXXTSJYRBZFE-UHFFFAOYSA-N
CSID:990909, http://www.chemspider.com/Chemical-Structure.990909.html (accessed 09:07, May 20, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 623.45 (Adapted Stein & Brown method) Melting Pt (deg C): 270.26 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.61E-014 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 0.8636 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.2284 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 : 3.07E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.445E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -14.901 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.731 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6490 Biowin2 (Non-Linear Model) : 0.2633 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4930 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7696 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3658 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.7236 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): 2.39E-009 Pa (1.79E-011 mm Hg) Log Koa (Koawin est ): 18.731 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.26E+003 Octanol/air (Koa) model: 1.32E+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 = 259.8329 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.639 Min 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 : 1.049E+007 Log Koc: 7.021 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 = 2.249 (BCF = 177.6) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 3.07E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.021E+013 hours (1.675E+012 days) Half-Life from Model Lake : 4.387E+014 hours (1.828E+013 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 4.92e-006 0.663 1000 Water 4.24 4.32e+003 1000 Soil 94.6 8.64e+003 1000 Sediment 1.15 3.89e+004 0 Persistence Time: 7.96e+003 hr
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