N~4~-(7-Chloro-4-quinolinyl)-N~1~,N~1~-diethyl-1,4-pentanediamine
CCN(CC)CCCC(C)Nc1ccnc2c1ccc(c2)Cl
InChI=1S/C18H26ClN3/c1-4-22(5-2)12-6-7-14(3)21-17-10-11-20-18-13-15(19)8-9-16(17)18/h8-11,13-14H,4-7,12H2,1-3H3,(H,20,21)
WHTVZRBIWZFKQO-UHFFFAOYSA-N
CSID:2618, http://www.chemspider.com/Chemical-Structure.2618.html (accessed 07:25, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.50 Log Kow (Exper. database match) = 4.63 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.94 (Adapted Stein & Brown method) Melting Pt (deg C): 156.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.99E-009 (Modified Grain method) MP (exp database): 289 dec deg C Subcooled liquid VP: 4.26E-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): 10.62 log Kow used: 4.63 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 259.76 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.978E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.63 (exp database) Log Kaw used: -10.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0262 Biowin2 (Non-Linear Model) : 0.0005 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8959 (months ) Biowin4 (Primary Survey Model) : 2.8245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2371 Biowin6 (MITI Non-Linear Model): 0.0019 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.6706 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): 0.000568 Pa (4.26E-006 mm Hg) Log Koa (Koawin est ): 14.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00528 Octanol/air (Koa) model: 239 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.297 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 151.0497 E-12 cm3/molecule-sec Half-Life = 0.071 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.850 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.229 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.042E+005 Log Koc: 5.781 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 = 2.865 (BCF = 733) log Kow used: 4.63 (expkow database) Volatilization from Water: Henry LC: 1.07E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.786E+008 hours (4.078E+007 days) Half-Life from Model Lake : 1.068E+010 hours (4.448E+008 days) Removal In Wastewater Treatment: Total removal: 62.65 percent Total biodegradation: 0.57 percent Total sludge adsorption: 62.08 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 4.61e-005 1.7 1000 Water 7.37 1.44e+003 1000 Soil 82.8 2.88e+003 1000 Sediment 9.82 1.3e+004 0 Persistence Time: 3.17e+003 hr
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