5-(4,7-Dichloro-2-quinolinyl)-2-pyrimidinamine
Clc1cc(nc2c1ccc(Cl)c2)c3cnc(nc3)N CopyCopied
InChI=1S/C13H8Cl2N4/c14-8-1-2-9-10(15)4-11(19-12(9)3-8)7-5-17-13(16)18-6-7/h1-6H,(H2,16,17,18) CopyCopied
IZAFPUGYZKGECF-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.08 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 451.91 (Adapted Stein & Brown method) Melting Pt (deg C): 190.13 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.2E-009 (Modified Grain method) Subcooled liquid VP: 4.41E-007 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): 32.23 log Kow used: 3.08 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.7771 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aromatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.97E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.746E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.08 (KowWin est) Log Kaw used: -9.094 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.174 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.0104 Biowin2 (Non-Linear Model) : 0.0009 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0076 (months ) Biowin4 (Primary Survey Model) : 2.9886 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2500 Biowin6 (MITI Non-Linear Model): 0.0011 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8189 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): 5.88E-005 Pa (4.41E-007 mm Hg) Log Koa (Koawin est ): 12.174 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.051 Octanol/air (Koa) model: 0.366 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.648 Mackay model : 0.803 Octanol/air (Koa) model: 0.967 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.1365 E-12 cm3/molecule-sec Half-Life = 3.410 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 40.921 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.726 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5452 Log Koc: 3.737 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 = 1.673 (BCF = 47.15) log Kow used: 3.08 (estimated) Volatilization from Water: Henry LC: 1.97E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.071E+007 hours (2.113E+006 days) Half-Life from Model Lake : 5.532E+008 hours (2.305E+007 days) Removal In Wastewater Treatment: Total removal: 6.43 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.30 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 0.000352 81.8 1000 Water 10.4 1.44e+003 1000 Soil 89.3 2.88e+003 1000 Sediment 0.314 1.3e+004 0 Persistence Time: 2.71e+003 hr
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