Indolizino[1,2-b]quinolin-9(11H)-one
c1ccc2c(c1)cc3c(n2)-c4cccc(=O)n4C3
InChI=1S/C15H10N2O/c18-14-7-3-6-13-15-11(9-17(13)14)8-10-4-1-2-5-12(10)16-15/h1-8H,9H2
YJSPDKPPDSKBQZ-UHFFFAOYSA-N
CSID:89034, http://www.chemspider.com/Chemical-Structure.89034.html (accessed 00:45, Apr 19, 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) = 1.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 417.78 (Adapted Stein & Brown method) Melting Pt (deg C): 174.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.71E-008 (Modified Grain method) Subcooled liquid VP: 3.06E-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): 817.8 log Kow used: 1.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4342.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylamides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.23E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.283E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.81 (KowWin est) Log Kaw used: -11.670 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8462 Biowin2 (Non-Linear Model) : 0.9148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6273 (weeks-months) Biowin4 (Primary Survey Model) : 3.7152 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1458 Biowin6 (MITI Non-Linear Model): 0.0579 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4368 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): 0.000408 Pa (3.06E-006 mm Hg) Log Koa (Koawin est ): 13.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00735 Octanol/air (Koa) model: 7.41 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.21 Mackay model : 0.37 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.3261 E-12 cm3/molecule-sec Half-Life = 0.159 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.906 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec Half-Life = 0.118 Days (at 7E11 mol/cm3) Half-Life = 2.830 Hrs Fraction sorbed to airborne particulates (phi): 0.29 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.807E+004 Log Koc: 4.257 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 = 0.695 (BCF = 4.959) log Kow used: 1.81 (estimated) Volatilization from Water: Henry LC: 5.23E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.713E+010 hours (7.139E+008 days) Half-Life from Model Lake : 1.869E+011 hours (7.788E+009 days) Removal In Wastewater Treatment: Total removal: 2.10 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.01 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 7.24e-007 1.62 1000 Water 26.7 900 1000 Soil 73.2 1.8e+003 1000 Sediment 0.0845 8.1e+003 0 Persistence Time: 1.33e+003 hr
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