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3-[(Dibenzylamino)methyl]-6-(diethylamino)-2-methyl-4(1H)-quinolinone
CCN(CC)c1ccc2c(c1)c(=O)c(c([nH]2)C)CN(Cc3ccccc3)Cc4ccccc4
InChI=1S/C29H33N3O/c1-4-32(5-2)25-16-17-28-26(18-25)29(33)27(22(3)30-28)21-31(19-23-12-8-6-9-13-23)20-24-14-10-7-11-15-24/h6-18H,4-5,19-21H2,1-3H3,(H,30,33)
VUADNNJAUSEYQD-UHFFFAOYSA-N
CSID:1281935, http://www.chemspider.com/Chemical-Structure.1281935.html (accessed 23:09, 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) = 6.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.97 (Adapted Stein & Brown method) Melting Pt (deg C): 247.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-012 (Modified Grain method) Subcooled liquid VP: 3.5E-010 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): 0.09504 log Kow used: 6.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.018313 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.20E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.277E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.17 (KowWin est) Log Kaw used: -13.596 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.766 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1570 Biowin2 (Non-Linear Model) : 0.0016 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6047 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5167 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6604 Biowin6 (MITI Non-Linear Model): 0.0001 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.9630 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): 4.67E-008 Pa (3.5E-010 mm Hg) Log Koa (Koawin est ): 19.766 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 64.3 Octanol/air (Koa) model: 1.43E+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 = 243.8962 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.526 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec Half-Life = 0.155 Days (at 7E11 mol/cm3) Half-Life = 3.720 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 : 2.544E+006 Log Koc: 6.406 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 = 3.211 (BCF = 1624) log Kow used: 6.17 (estimated) Volatilization from Water: Henry LC: 6.2E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.98E+012 hours (8.25E+010 days) Half-Life from Model Lake : 2.16E+013 hours (9E+011 days) Removal In Wastewater Treatment: Total removal: 92.76 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.99 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 2.63e-006 0.82 1000 Water 1.02 4.32e+003 1000 Soil 58.4 8.64e+003 1000 Sediment 40.6 3.89e+004 0 Persistence Time: 1.35e+004 hr
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