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3-Acetyl-2-methyl-5H-chromeno[2,3-b]pyridin-5-one
Cc1c(cc2c(=O)c3ccccc3oc2n1)C(=O)C
InChI=1S/C15H11NO3/c1-8-11(9(2)17)7-12-14(18)10-5-3-4-6-13(10)19-15(12)16-8/h3-7H,1-2H3
BSWKWHNLWRLQLZ-UHFFFAOYSA-N
CSID:536469, http://www.chemspider.com/Chemical-Structure.536469.html (accessed 00:57, May 3, 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) = 2.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 396.89 (Adapted Stein & Brown method) Melting Pt (deg C): 160.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.02E-007 (Modified Grain method) Subcooled liquid VP: 9.89E-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): 6.085 log Kow used: 2.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 275.51 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.63E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.201E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.88 (KowWin est) Log Kaw used: -9.723 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.603 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6726 Biowin2 (Non-Linear Model) : 0.4240 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2474 (months ) Biowin4 (Primary Survey Model) : 3.4278 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4389 Biowin6 (MITI Non-Linear Model): 0.2094 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0571 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): 0.00132 Pa (9.89E-006 mm Hg) Log Koa (Koawin est ): 12.603 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00228 Octanol/air (Koa) model: 0.984 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0759 Mackay model : 0.154 Octanol/air (Koa) model: 0.987 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.8040 E-12 cm3/molecule-sec Half-Life = 2.226 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.718 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.115 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 898.6 Log Koc: 2.954 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 = 0.679 (BCF = 4.78) log Kow used: 2.88 (estimated) Volatilization from Water: Henry LC: 4.63E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.012E+008 hours (8.385E+006 days) Half-Life from Model Lake : 2.195E+009 hours (9.147E+007 days) Removal In Wastewater Treatment: Total removal: 4.79 percent Total biodegradation: 0.12 percent Total sludge adsorption: 4.67 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 2.65e-005 53.4 1000 Water 11.4 1.44e+003 1000 Soil 88.4 2.88e+003 1000 Sediment 0.215 1.3e+004 0 Persistence Time: 2.62e+003 hr
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