2-{[2-(2-Furyl)-4-oxo-4H-chromen-3-yl]oxy}propanoic acid
CC(C(=O)O)Oc1c(=O)c2ccccc2oc1c3ccco3
InChI=1S/C16H12O6/c1-9(16(18)19)21-15-13(17)10-5-2-3-6-11(10)22-14(15)12-7-4-8-20-12/h2-9H,1H3,(H,18,19)
GMKCRBXIKKXKSG-UHFFFAOYSA-N
CSID:3454284, http://www.chemspider.com/Chemical-Structure.3454284.html (accessed 13:09, Mar 29, 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) = 1.84 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 449.41 (Adapted Stein & Brown method) Melting Pt (deg C): 188.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.75E-009 (Modified Grain method) Subcooled liquid VP: 5.08E-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): 814.4 log Kow used: 1.84 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1964.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Vinyl/Allyl Ethers-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.730E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.84 (KowWin est) Log Kaw used: -10.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.008 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4687 Biowin2 (Non-Linear Model) : 0.0957 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8109 (weeks ) Biowin4 (Primary Survey Model) : 3.8453 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3217 Biowin6 (MITI Non-Linear Model): 0.0999 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3617 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): 6.77E-005 Pa (5.08E-007 mm Hg) Log Koa (Koawin est ): 12.008 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0443 Octanol/air (Koa) model: 0.25 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.615 Mackay model : 0.78 Octanol/air (Koa) model: 0.952 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 117.2920 E-12 cm3/molecule-sec Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.094 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.698 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 21.89 Log Koc: 1.340 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 = 0.500 (BCF = 3.162) log Kow used: 1.84 (estimated) Volatilization from Water: Henry LC: 1.66E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.112E+008 hours (2.547E+007 days) Half-Life from Model Lake : 6.667E+009 hours (2.778E+008 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 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 0.000105 0.423 1000 Water 24.7 360 1000 Soil 75.2 720 1000 Sediment 0.0745 3.24e+003 0 Persistence Time: 690 hr
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