2-(Aminomethyl)-4-[(7-chloro-4-quinolinyl)amino]phenol
c1cc(c(cc1Nc2ccnc3c2ccc(c3)Cl)CN)O
InChI=1S/C16H14ClN3O/c17-11-1-3-13-14(5-6-19-15(13)8-11)20-12-2-4-16(21)10(7-12)9-18/h1-8,21H,9,18H2,(H,19,20)
AVPAYZANVNXCCK-UHFFFAOYSA-N
CSID:157914, http://www.chemspider.com/Chemical-Structure.157914.html (accessed 14:28, May 30, 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) = 2.33 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 464.57 (Adapted Stein & Brown method) Melting Pt (deg C): 196.05 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.22E-010 (Modified Grain method) Subcooled liquid VP: 3.29E-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): 1283 log Kow used: 2.33 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.9789 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Benzyl Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.17E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.605E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.33 (KowWin est) Log Kaw used: -16.320 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.650 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4583 Biowin2 (Non-Linear Model) : 0.0410 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2760 (weeks-months) Biowin4 (Primary Survey Model) : 3.2245 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2236 Biowin6 (MITI Non-Linear Model): 0.0015 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3568 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): 4.39E-006 Pa (3.29E-008 mm Hg) Log Koa (Koawin est ): 18.650 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.684 Octanol/air (Koa) model: 1.1E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.961 Mackay model : 0.982 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 288.1637 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.725 Min Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.972 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.347E+005 Log Koc: 5.129 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 = 1.094 (BCF = 12.43) log Kow used: 2.33 (estimated) Volatilization from Water: Henry LC: 1.17E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.664E+014 hours (3.61E+013 days) Half-Life from Model Lake : 9.452E+015 hours (3.938E+014 days) Removal In Wastewater Treatment: Total removal: 2.69 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.60 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 3.64e-010 0.891 1000 Water 17.9 900 1000 Soil 82 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 1.58e+003 hr
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