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- Double-bond stereo
(5E)-5-[(3-Acetylphenyl)hydrazono]-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-1,2,5,6-tetrahydro-3-pyridinecarbonitrile
CC\1=C(C(=O)N(C(=O)/C1=N/Nc2cccc(c2)C(=O)C)CCO)C#N
InChI=1S/C17H16N4O4/c1-10-14(9-18)16(24)21(6-7-22)17(25)15(10)20-19-13-5-3-4-12(8-13)11(2)23/h3-5,8,19,22H,6-7H2,1-2H3/b20-15+
GCQXBBHNGUIQMG-HMMYKYKNSA-N
CSID:4624304, http://www.chemspider.com/Chemical-Structure.4624304.html (accessed 15:28, Apr 24, 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) = 0.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 616.55 (Adapted Stein & Brown method) Melting Pt (deg C): 267.04 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.72E-017 (Modified Grain method) Subcooled liquid VP: 4.41E-014 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): 172.8 log Kow used: 0.04 (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: Imides Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.47E-020 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.519E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.04 (KowWin est) Log Kaw used: -18.221 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.261 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0581 Biowin2 (Non-Linear Model) : 0.9702 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5022 (weeks-months) Biowin4 (Primary Survey Model) : 3.3987 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1827 Biowin6 (MITI Non-Linear Model): 0.0208 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0881 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-012 Pa (4.41E-014 mm Hg) Log Koa (Koawin est ): 18.261 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.1E+005 Octanol/air (Koa) model: 4.48E+005 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 = 48.2495 E-12 cm3/molecule-sec Half-Life = 0.222 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.660 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec Half-Life = 20.149 Days (at 7E11 mol/cm3) 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 : 10 Log Koc: 1.000 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: 0.04 (estimated) Volatilization from Water: Henry LC: 1.47E-020 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.348E+016 hours (3.062E+015 days) Half-Life from Model Lake : 8.016E+017 hours (3.34E+016 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 7.63e-006 5.26 1000 Water 45.7 900 1000 Soil 54.2 1.8e+003 1000 Sediment 0.0887 8.1e+003 0 Persistence Time: 982 hr
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