3,8-Dioxo-2,3,5,6,7,8-hexahydro-4-isoquinolinecarbonitrile
O=C/2CCCC=1/C\2=C\NC(=O)C=1C#N CopyCopied
InChI=1S/C10H8N2O2/c11-4-7-6-2-1-3-9(13)8(6)5-12-10(7)14/h5H,1-3H2,(H,12,14) CopyCopied
UWKBETKFDVPXOQ-UHFFFAOYSA-N CopyCopied
Predicted data is generated using the ACD/Labs’ ACD/PhysChem Suite, for more information see their website.
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™, for more information see their website.
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -0.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 416.85 (Adapted Stein & Brown method) Melting Pt (deg C): 173.76 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-008 (Modified Grain method) Subcooled liquid VP: 3.23E-006 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): 1586 log Kow used: -0.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 7.6326e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.83E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.450E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.09 (KowWin est) Log Kaw used: -12.396 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.306 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1819 Biowin2 (Non-Linear Model) : 0.9993 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6242 (weeks-months) Biowin4 (Primary Survey Model) : 3.6942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5337 Biowin6 (MITI Non-Linear Model): 0.4463 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5572 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): 0.000431 Pa (3.23E-006 mm Hg) Log Koa (Koawin est ): 12.306 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00697 Octanol/air (Koa) model: 0.497 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.201 Mackay model : 0.358 Octanol/air (Koa) model: 0.975 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.6092 E-12 cm3/molecule-sec Half-Life = 0.519 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.228 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.263250 E-17 cm3/molecule-sec Half-Life = 4.353 Days (at 7E11 mol/cm3) Half-Life = 104.479 Hrs Fraction sorbed to airborne particulates (phi): 0.279 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 19.95 Log Koc: 1.300 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: -0.09 (estimated) Volatilization from Water: Henry LC: 9.83E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.171E+010 hours (3.404E+009 days) Half-Life from Model Lake : 8.913E+011 hours (3.714E+010 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 1.82e-007 11.1 1000 Water 45.9 900 1000 Soil 54 1.8e+003 1000 Sediment 0.0888 8.1e+003 0 Persistence Time: 980 hr
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