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- Double-bond stereo
(5E)-5-{[5-(1,3-Dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-furyl]methylene}-4-methyl-2,6-dioxo-1,2,5,6-tetrahydro-3-pyridinecarbonitrile
CC\1=C(C(=O)NC(=O)/C1=C/c2ccc(o2)c3ccc4c(c3)C(=O)NC4=O)C#N
InChI=1S/C20H11N3O5/c1-9-13(18(25)23-20(27)15(9)8-21)7-11-3-5-16(28-11)10-2-4-12-14(6-10)19(26)22-17(12)24/h2-7H,1H3,(H,22,24,26)(H,23,25,27)/b13-7+
WHCSACAJUBKBFO-NTUHNPAUSA-N
CSID:4768614, http://www.chemspider.com/Chemical-Structure.4768614.html (accessed 05:34, Jun 1, 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) = 2.28 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 861.00 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.33E-021 (Modified Grain method) Subcooled liquid VP: 6.83E-018 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): 27.56 log Kow used: 2.28 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1077.9 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 : 1.15E-022 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.371E-023 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.28 (KowWin est) Log Kaw used: -20.328 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8768 Biowin2 (Non-Linear Model) : 0.9130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2918 (weeks-months) Biowin4 (Primary Survey Model) : 3.2439 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.2792 Biowin6 (MITI Non-Linear Model): 0.0006 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2058 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): 9.11E-016 Pa (6.83E-018 mm Hg) Log Koa (Koawin est ): 22.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.29E+009 Octanol/air (Koa) model: 9.95E+009 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 = 84.1713 E-12 cm3/molecule-sec Half-Life = 0.127 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.159000 E-17 cm3/molecule-sec Half-Life = 0.363 Days (at 7E11 mol/cm3) Half-Life = 8.707 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 : 989.2 Log Koc: 2.995 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 = 1.054 (BCF = 11.32) log Kow used: 2.28 (estimated) Volatilization from Water: Henry LC: 1.15E-022 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.837E+018 hours (4.099E+017 days) Half-Life from Model Lake : 1.073E+020 hours (4.471E+018 days) Removal In Wastewater Treatment: Total removal: 2.60 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.51 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 0.000416 2.26 1000 Water 18.6 900 1000 Soil 81.3 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.55e+003 hr
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