3-{[Benzyl(2-thienylmethyl)amino][1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]methyl}-6-methyl-2(1H)-quinolinone
Cc1ccc2c(c1)cc(c(=O)[nH]2)C(c3nnnn3C(C)(C)C)N(Cc4ccccc4)Cc5cccs5
InChI=1S/C28H30N6OS/c1-19-12-13-24-21(15-19)16-23(27(35)29-24)25(26-30-31-32-34(26)28(2,3)4)33(18-22-11-8-14-36-22)17-20-9-6-5-7-10-20/h5-16,25H,17-18H2,1-4H3,(H,29,35)
SBVPGLROYMXKAY-UHFFFAOYSA-N
CSID:2438242, http://www.chemspider.com/Chemical-Structure.2438242.html (accessed 11:06, Apr 19, 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) = 4.47 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 683.13 (Adapted Stein & Brown method) Melting Pt (deg C): 298.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.24E-016 (Modified Grain method) Subcooled liquid VP: 4.72E-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): 0.1115 log Kow used: 4.47 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44348 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Thiophenes Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.19E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.495E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.47 (KowWin est) Log Kaw used: -16.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.895 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5139 Biowin2 (Non-Linear Model) : 0.0497 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5232 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8287 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6438 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.6380 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): 6.29E-011 Pa (4.72E-013 mm Hg) Log Koa (Koawin est ): 20.895 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 4.77E+004 Octanol/air (Koa) model: 1.93E+008 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 = 210.3934 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.610 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 : 7.192E+007 Log Koc: 7.857 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 = 2.741 (BCF = 551) log Kow used: 4.47 (estimated) Volatilization from Water: Henry LC: 9.19E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.423E+015 hours (5.928E+013 days) Half-Life from Model Lake : 1.552E+016 hours (6.467E+014 days) Removal In Wastewater Treatment: Total removal: 54.44 percent Total biodegradation: 0.51 percent Total sludge adsorption: 53.93 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 6.19e-006 0.76 1000 Water 3.61 4.32e+003 1000 Soil 91.3 8.64e+003 1000 Sediment 5.11 3.89e+004 0 Persistence Time: 8.54e+003 hr
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