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3-[(Cyclohexyl{[1-(2-furylmethyl)-1H-tetrazol-5-yl]methyl}amino)methyl]-6,7-dimethoxy-2(1H)-quinolinone
COc1cc2cc(c(=O)[nH]c2cc1OC)CN(Cc3nnnn3Cc4ccco4)C5CCCCC5
InChI=1S/C25H30N6O4/c1-33-22-12-17-11-18(25(32)26-21(17)13-23(22)34-2)14-30(19-7-4-3-5-8-19)16-24-27-28-29-31(24)15-20-9-6-10-35-20/h6,9-13,19H,3-5,7-8,14-16H2,1-2H3,(H,26,32)
PTTFOMLOGOQYCE-UHFFFAOYSA-N
CSID:567363, http://www.chemspider.com/Chemical-Structure.567363.html (accessed 01:26, May 21, 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 655.77 (Adapted Stein & Brown method) Melting Pt (deg C): 285.36 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.28E-015 (Modified Grain method) Subcooled liquid VP: 2.52E-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): 8.945 log Kow used: 2.39 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.274 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 : 5.15E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.309E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.39 (KowWin est) Log Kaw used: -17.677 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7884 Biowin2 (Non-Linear Model) : 0.7646 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7164 (recalcitrant) Biowin4 (Primary Survey Model) : 3.2290 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.1821 Biowin6 (MITI Non-Linear Model): 0.0012 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.7097 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): 3.36E-010 Pa (2.52E-012 mm Hg) Log Koa (Koawin est ): 20.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.93E+003 Octanol/air (Koa) model: 2.86E+007 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 = 350.7416 E-12 cm3/molecule-sec Half-Life = 0.030 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.957 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 Reaction With Nitrate Radicals May Be Important! 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 : 6.194E+005 Log Koc: 5.792 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 = 1.140 (BCF = 13.8) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 5.15E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.487E+016 hours (1.036E+015 days) Half-Life from Model Lake : 2.713E+017 hours (1.13E+016 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 1.2e-007 0.537 1000 Water 14.2 4.32e+003 1000 Soil 85.7 8.64e+003 1000 Sediment 0.104 3.89e+004 0 Persistence Time: 4.29e+003 hr
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