8-Methoxy-9-methylfuro[2,3-b]quinolin-4(9H)-one
Cn1c2c(cccc2OC)c(=O)c3c1occ3
InChI=1S/C13H11NO3/c1-14-11-8(4-3-5-10(11)16-2)12(15)9-6-7-17-13(9)14/h3-7H,1-2H3
VNBUMBNLPGLBML-UHFFFAOYSA-N
CSID:808960, http://www.chemspider.com/Chemical-Structure.808960.html (accessed 14:08, Nov 30, 2023)
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) = 2.00 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 353.59 (Adapted Stein & Brown method) Melting Pt (deg C): 128.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1E-005 (Modified Grain method) Subcooled liquid VP: 0.000108 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): 605.6 log Kow used: 2.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5307.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.08E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.981E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.00 (KowWin est) Log Kaw used: -6.070 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.070 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2245 Biowin2 (Non-Linear Model) : 0.0162 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3485 (weeks-months) Biowin4 (Primary Survey Model) : 3.2742 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2976 Biowin6 (MITI Non-Linear Model): 0.0812 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.3024 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): 0.0144 Pa (0.000108 mm Hg) Log Koa (Koawin est ): 8.070 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000208 Octanol/air (Koa) model: 2.88E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00747 Mackay model : 0.0164 Octanol/air (Koa) model: 0.0023 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.4603 E-12 cm3/molecule-sec Half-Life = 0.135 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.615 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.350000 E-17 cm3/molecule-sec Half-Life = 3.274 Days (at 7E11 mol/cm3) Half-Life = 78.583 Hrs Fraction sorbed to airborne particulates (phi): 0.0119 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 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 = -0.002 (BCF = 0.9943) log Kow used: 2.00 (estimated) Volatilization from Water: Henry LC: 2.08E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.262E+004 hours (1776 days) Half-Life from Model Lake : 4.651E+005 hours (1.938E+004 days) Removal In Wastewater Treatment: Total removal: 2.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.15 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 0.0949 3.1 1000 Water 27.1 900 1000 Soil 72.7 1.8e+003 1000 Sediment 0.105 8.1e+003 0 Persistence Time: 1.02e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight