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7-Methyl-5-oxo-5,7-dihydrobenzimidazo[1,2-a]quinoline-6-carbonitrile
Cn1c2ccccc2n3c1c(c(=O)c4c3cccc4)C#N
InChI=1S/C17H11N3O/c1-19-14-8-4-5-9-15(14)20-13-7-3-2-6-11(13)16(21)12(10-18)17(19)20/h2-9H,1H3
XRQNYPHNZPECFW-UHFFFAOYSA-N
CSID:347160, http://www.chemspider.com/Chemical-Structure.347160.html (accessed 13:43, May 11, 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) = 5.07 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 444.22 (Adapted Stein & Brown method) Melting Pt (deg C): 186.54 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-008 (Modified Grain method) Subcooled liquid VP: 6.84E-007 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): 0.4482 log Kow used: 5.07 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 462.46 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.12E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.123E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.07 (KowWin est) Log Kaw used: -8.339 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.409 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5207 Biowin2 (Non-Linear Model) : 0.2447 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9808 (months ) Biowin4 (Primary Survey Model) : 2.7900 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0150 Biowin6 (MITI Non-Linear Model): 0.0067 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -2.5485 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): 9.12E-005 Pa (6.84E-007 mm Hg) Log Koa (Koawin est ): 13.409 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0329 Octanol/air (Koa) model: 6.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.543 Mackay model : 0.725 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.2965 E-12 cm3/molecule-sec Half-Life = 0.502 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.027 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.008750 E-17 cm3/molecule-sec Half-Life = 130.971 Days (at 7E11 mol/cm3) Fraction sorbed to airborne particulates (phi): 0.634 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 884.5 Log Koc: 2.947 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 = 2.361 (BCF = 229.6) log Kow used: 5.07 (estimated) Volatilization from Water: Henry LC: 1.12E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 8.642E+006 hours (3.601E+005 days) Half-Life from Model Lake : 9.428E+007 hours (3.928E+006 days) Removal In Wastewater Treatment: Total removal: 79.80 percent Total biodegradation: 0.69 percent Total sludge adsorption: 79.11 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 0.00111 12 1000 Water 5.89 1.44e+003 1000 Soil 73.2 2.88e+003 1000 Sediment 20.9 1.3e+004 0 Persistence Time: 3.58e+003 hr
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