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- Double-bond stereo
(3E)-3-[(6-Hydroxy-5-methyl-2-oxo-1,2-dihydro-3-pyridinyl)imino]-5-methyl-2,6(1H,3H)-pyridinedione
Cc1cc(c(=O)[nH]c1O)/N=C/2\C=C(C(=O)NC2=O)C
InChI=1S/C12H11N3O4/c1-5-3-7(11(18)14-9(5)16)13-8-4-6(2)10(17)15-12(8)19/h3-4H,1-2H3,(H,14,16,18)(H2,15,17,19)/b13-7+
XCHIEZICFAURQF-NTUHNPAUSA-N
CSID:167478, http://www.chemspider.com/Chemical-Structure.167478.html (accessed 17:03, Apr 26, 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) = -0.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 639.62 (Adapted Stein & Brown method) Melting Pt (deg C): 277.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.32E-017 (Modified Grain method) Subcooled liquid VP: 8.16E-015 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): 5358 log Kow used: -0.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.1282e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Imides Acrylamides Vinyl/Allyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.89E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.468E-022 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.85 (KowWin est) Log Kaw used: -13.112 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.262 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9921 Biowin2 (Non-Linear Model) : 0.9572 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7276 (weeks-months) Biowin4 (Primary Survey Model) : 3.8057 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2359 Biowin6 (MITI Non-Linear Model): 0.0461 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0948 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): 1.09E-012 Pa (8.16E-015 mm Hg) Log Koa (Koawin est ): 12.262 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E+006 Octanol/air (Koa) model: 0.449 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.973 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.7370 E-12 cm3/molecule-sec Half-Life = 0.138 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.651 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.857500 E-17 cm3/molecule-sec Half-Life = 0.106 Days (at 7E11 mol/cm3) Half-Life = 2.533 Hrs 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 : 59.18 Log Koc: 1.772 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: -0.85 (estimated) Volatilization from Water: Henry LC: 1.89E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.007E+011 hours (2.086E+010 days) Half-Life from Model Lake : 5.462E+012 hours (2.276E+011 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 0.102 1.43 1000 Water 52.7 900 1000 Soil 47.1 1.8e+003 1000 Sediment 0.101 8.1e+003 0 Persistence Time: 619 hr
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