4-{[2-(Diethylamino)ethyl]amino}-2-methyl-8-(1-piperidinyl)-5,6-quinolinedione
CCN(CC)CCNc1cc(nc2c1C(=O)C(=O)C=C2N3CCCCC3)C
InChI=1S/C21H30N4O2/c1-4-24(5-2)12-9-22-16-13-15(3)23-20-17(25-10-7-6-8-11-25)14-18(26)21(27)19(16)20/h13-14H,4-12H2,1-3H3,(H,22,23)
DHOKHBXNKDRFNT-UHFFFAOYSA-N
CSID:1716664, http://www.chemspider.com/Chemical-Structure.1716664.html (accessed 10:17, Mar 28, 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) = 2.40 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 505.03 (Adapted Stein & Brown method) Melting Pt (deg C): 214.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.94E-010 (Modified Grain method) Subcooled liquid VP: 2.05E-008 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): 421 log Kow used: 2.40 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0798e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.82E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.246E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.40 (KowWin est) Log Kaw used: -18.624 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 21.024 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.1730 Biowin2 (Non-Linear Model) : 0.0001 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.4468 (recalcitrant) Biowin4 (Primary Survey Model) : 2.5415 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3980 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.1464 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): 2.73E-006 Pa (2.05E-008 mm Hg) Log Koa (Koawin est ): 21.024 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.1 Octanol/air (Koa) model: 2.59E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.975 Mackay model : 0.989 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 233.1781 E-12 cm3/molecule-sec Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.550 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3261 Log Koc: 3.513 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 = 1.149 (BCF = 14.11) log Kow used: 2.40 (estimated) Volatilization from Water: Henry LC: 5.82E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.936E+017 hours (8.068E+015 days) Half-Life from Model Lake : 2.112E+018 hours (8.802E+016 days) Removal In Wastewater Treatment: Total removal: 2.84 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.74 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 1.15e-012 1.02 1000 Water 14 4.32e+003 1000 Soil 85.9 8.64e+003 1000 Sediment 0.105 3.89e+004 0 Persistence Time: 4.32e+003 hr
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