N-[4-(4-Ethyl-1-piperazinyl)phenyl]benzo[g]quinolin-4-amine
CCN1CCN(CC1)c2ccc(cc2)Nc3ccnc4c3cc5ccccc5c4
InChI=1S/C25H26N4/c1-2-28-13-15-29(16-14-28)22-9-7-21(8-10-22)27-24-11-12-26-25-18-20-6-4-3-5-19(20)17-23(24)25/h3-12,17-18H,2,13-16H2,1H3,(H,26,27)
FGVVQTVRBTWGJA-UHFFFAOYSA-N
CSID:140244, http://www.chemspider.com/Chemical-Structure.140244.html (accessed 16:23, May 29, 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) = 4.87 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 544.85 (Adapted Stein & Brown method) Melting Pt (deg C): 233.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.12E-011 (Modified Grain method) Subcooled liquid VP: 1.98E-009 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): 0.2151 log Kow used: 4.87 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50.554 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.03E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.621E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.87 (KowWin est) Log Kaw used: -14.484 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.354 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.0788 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.7093 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6115 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.5258 Biowin6 (MITI Non-Linear Model): 0.0002 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -3.2702 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): 2.64E-007 Pa (1.98E-009 mm Hg) Log Koa (Koawin est ): 19.354 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 11.4 Octanol/air (Koa) model: 5.55E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 517.5896 E-12 cm3/molecule-sec Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.879 Min Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.72E+006 Log Koc: 6.827 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 = 3.050 (BCF = 1123) log Kow used: 4.87 (estimated) Volatilization from Water: Henry LC: 8.03E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.426E+013 hours (5.942E+011 days) Half-Life from Model Lake : 1.556E+014 hours (6.482E+012 days) Removal In Wastewater Treatment: Total removal: 73.16 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.52 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 8.32e-008 0.496 1000 Water 3.11 4.32e+003 1000 Soil 85.6 8.64e+003 1000 Sediment 11.3 3.89e+004 0 Persistence Time: 9.17e+003 hr
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