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2-Amino-4-(4-hydroxyphenyl)-5-oxo-1-[(6-oxo-3-phenyl-1,6-dihydro-4-pyridazinyl)amino]-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
c1ccc(cc1)c2c(cc(=O)[nH]n2)NN3C4=C(C(C(=C3N)C#N)c5ccc(cc5)O)C(=O)CCC4
InChI=1S/C26H22N6O3/c27-14-18-23(15-9-11-17(33)12-10-15)24-20(7-4-8-21(24)34)32(26(18)28)31-19-13-22(35)29-30-25(19)16-5-2-1-3-6-16/h1-3,5-6,9-13,23,33H,4,7-8,28H2,(H2,29,31,35)
BWVWFEPHGPSUQA-UHFFFAOYSA-N
CSID:4884042, http://www.chemspider.com/Chemical-Structure.4884042.html (accessed 13:26, May 21, 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) = 0.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 789.74 (Adapted Stein & Brown method) Melting Pt (deg C): 347.94 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.75E-021 (Modified Grain method) Subcooled liquid VP: 1.82E-017 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): 743.1 log Kow used: 0.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Hydrazines Allylic/Vinyl Nitriles Phenols Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.55E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.098E-024 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.60 (KowWin est) Log Kaw used: -24.838 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 25.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2917 Biowin2 (Non-Linear Model) : 0.9931 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0914 (months ) Biowin4 (Primary Survey Model) : 3.1066 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.6322 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4534 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): 2.43E-015 Pa (1.82E-017 mm Hg) Log Koa (Koawin est ): 25.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E+009 Octanol/air (Koa) model: 6.73E+012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 224.1200 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.573 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.881875 E-17 cm3/molecule-sec Half-Life = 0.083 Days (at 7E11 mol/cm3) Half-Life = 1.981 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.424E+006 Log Koc: 6.153 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 = 0.500 (BCF = 3.162) log Kow used: 0.60 (estimated) Volatilization from Water: Henry LC: 3.55E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.562E+023 hours (1.484E+022 days) Half-Life from Model Lake : 3.886E+024 hours (1.619E+023 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 6.1e-009 0.726 1000 Water 46.8 1.44e+003 1000 Soil 53.2 2.88e+003 1000 Sediment 0.0945 1.3e+004 0 Persistence Time: 1.22e+003 hr
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