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6-Methoxy-3-{[(4-methoxybenzyl){1-[1-(2-methyl-2-propanyl)-1H-tetrazol-5-yl]propyl}amino]methyl}-2(1H)-quinolinone
CCC(c1nnnn1C(C)(C)C)N(Cc2ccc(cc2)OC)Cc3cc4cc(ccc4[nH]c3=O)OC
InChI=1S/C27H34N6O3/c1-7-24(25-29-30-31-33(25)27(2,3)4)32(16-18-8-10-21(35-5)11-9-18)17-20-14-19-15-22(36-6)12-13-23(19)28-26(20)34/h8-15,24H,7,16-17H2,1-6H3,(H,28,34)
WZLOKHSVMSGUFK-UHFFFAOYSA-N
CSID:2450499, http://www.chemspider.com/Chemical-Structure.2450499.html (accessed 08:47, May 22, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 652.17 (Adapted Stein & Brown method) Melting Pt (deg C): 283.68 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.29E-015 (Modified Grain method) Subcooled liquid VP: 3.14E-012 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): 0.7832 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.9781 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 : 1.17E-019 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.536E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -17.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.860 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5988 Biowin2 (Non-Linear Model) : 0.3282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4776 (recalcitrant) Biowin4 (Primary Survey Model) : 3.0581 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1480 Biowin6 (MITI Non-Linear Model): 0.0014 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.9261 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): 4.19E-010 Pa (3.14E-012 mm Hg) Log Koa (Koawin est ): 20.860 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 7.17E+003 Octanol/air (Koa) model: 1.78E+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 = 200.5834 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 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 : 3.438E+006 Log Koc: 6.536 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 = 2.024 (BCF = 105.7) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 1.17E-019 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.108E+016 hours (4.618E+014 days) Half-Life from Model Lake : 1.209E+017 hours (5.038E+015 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 1.21e-007 0.783 1000 Water 4.72 4.32e+003 1000 Soil 94.7 8.64e+003 1000 Sediment 0.574 3.89e+004 0 Persistence Time: 7.64e+003 hr
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