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3-[Amino(phenyl)methylene]-1-methyl-6-phenyl-2,4(1H,3H)-pyridinedione
CN1C(=CC(=O)C(=C(N)C2C=CC=CC=2)C1=O)C1C=CC=CC=1
InChI=1S/C19H16N2O2/c1-21-15(13-8-4-2-5-9-13)12-16(22)17(19(21)23)18(20)14-10-6-3-7-11-14/h2-12H,20H2,1H3
INTGZJXXSSEIDV-UHFFFAOYSA-N
CSID:5170195, http://www.chemspider.com/Chemical-Structure.5170195.html (accessed 06:52, Jun 8, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.36 (Adapted Stein & Brown method) Melting Pt (deg C): 209.96 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.14E-010 (Modified Grain method) Subcooled liquid VP: 3.81E-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): 354.1 log Kow used: 1.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2051.2 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.90E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.682E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.77 (KowWin est) Log Kaw used: -16.110 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 17.880 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2296 Biowin2 (Non-Linear Model) : 0.9964 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5184 (weeks-months) Biowin4 (Primary Survey Model) : 3.6449 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1731 Biowin6 (MITI Non-Linear Model): 0.0272 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6174 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): 5.08E-006 Pa (3.81E-008 mm Hg) Log Koa (Koawin est ): 17.880 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.591 Octanol/air (Koa) model: 1.86E+005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.955 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 66.5579 E-12 cm3/molecule-sec Half-Life = 0.161 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.928 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.200000 E-17 cm3/molecule-sec Half-Life = 0.273 Days (at 7E11 mol/cm3) Half-Life = 6.549 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.23E+004 Log Koc: 4.090 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 = 0.666 (BCF = 4.63) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 1.9E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.376E+014 hours (2.24E+013 days) Half-Life from Model Lake : 5.865E+015 hours (2.444E+014 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 6.59e-010 2.43 1000 Water 27.5 900 1000 Soil 72.4 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.31e+003 hr
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