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4-Methyl-3H-pyrido[1,2-a]quinolin-3-one
Cc1c2ccc3ccccc3n2ccc1=O
InChI=1S/C14H11NO/c1-10-12-7-6-11-4-2-3-5-13(11)15(12)9-8-14(10)16/h2-9H,1H3
HBBCTFJOVUGMTF-UHFFFAOYSA-N
CSID:21377028, http://www.chemspider.com/Chemical-Structure.21377028.html (accessed 18:50, May 21, 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) = 2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 340.88 (Adapted Stein & Brown method) Melting Pt (deg C): 118.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-005 (Modified Grain method) Subcooled liquid VP: 0.000217 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): 211.9 log Kow used: 2.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 105.41 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.36E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.326E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.65 (KowWin est) Log Kaw used: -6.417 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.067 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4495 Biowin2 (Non-Linear Model) : 0.0667 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4595 (weeks-months) Biowin4 (Primary Survey Model) : 3.2356 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1806 Biowin6 (MITI Non-Linear Model): 0.0518 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3860 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): 0.0289 Pa (0.000217 mm Hg) Log Koa (Koawin est ): 9.067 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000104 Octanol/air (Koa) model: 0.000286 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00373 Mackay model : 0.00823 Octanol/air (Koa) model: 0.0224 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 73.1775 E-12 cm3/molecule-sec Half-Life = 0.146 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.754 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 63.355000 E-17 cm3/molecule-sec Half-Life = 0.018 Days (at 7E11 mol/cm3) Half-Life = 26.047 Min Fraction sorbed to airborne particulates (phi): 0.00598 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 303.6 Log Koc: 2.482 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 = 1.344 (BCF = 22.09) log Kow used: 2.65 (estimated) Volatilization from Water: Henry LC: 9.36E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.049E+004 hours (3770 days) Half-Life from Model Lake : 9.872E+005 hours (4.113E+004 days) Removal In Wastewater Treatment: Total removal: 3.60 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.50 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 0.0152 0.386 1000 Water 20.3 900 1000 Soil 79.4 1.8e+003 1000 Sediment 0.221 8.1e+003 0 Persistence Time: 1.06e+003 hr
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