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N~4~-(7-Chloro-4-quinolinyl)-N~1~-ethyl-1,4-pentanediamine
CCNCCCC(C)Nc1ccnc2c1ccc(c2)Cl
InChI=1S/C16H22ClN3/c1-3-18-9-4-5-12(2)20-15-8-10-19-16-11-13(17)6-7-14(15)16/h6-8,10-12,18H,3-5,9H2,1-2H3,(H,19,20)
MCYUUUTUAAGOOT-UHFFFAOYSA-N
CSID:86173, http://www.chemspider.com/Chemical-Structure.86173.html (accessed 04:07, Apr 27, 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) = 3.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 399.14 (Adapted Stein & Brown method) Melting Pt (deg C): 150.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-007 (Modified Grain method) Subcooled liquid VP: 8.72E-006 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): 80.22 log Kow used: 3.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2537.4 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.69E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.226E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.79 (KowWin est) Log Kaw used: -10.821 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.611 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3463 Biowin2 (Non-Linear Model) : 0.0189 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2372 (months ) Biowin4 (Primary Survey Model) : 3.1963 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0854 Biowin6 (MITI Non-Linear Model): 0.0046 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3649 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): 0.00116 Pa (8.72E-006 mm Hg) Log Koa (Koawin est ): 14.611 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00258 Octanol/air (Koa) model: 100 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0853 Mackay model : 0.171 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 139.1963 E-12 cm3/molecule-sec Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.922 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.128 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.57E+005 Log Koc: 5.410 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 = 2.222 (BCF = 166.6) log Kow used: 3.79 (estimated) Volatilization from Water: Henry LC: 3.69E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.711E+009 hours (1.129E+008 days) Half-Life from Model Lake : 2.957E+010 hours (1.232E+009 days) Removal In Wastewater Treatment: Total removal: 21.47 percent Total biodegradation: 0.25 percent Total sludge adsorption: 21.22 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 1.94e-006 1.84 1000 Water 8.76 1.44e+003 1000 Soil 89.7 2.88e+003 1000 Sediment 1.56 1.3e+004 0 Persistence Time: 2.88e+003 hr
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