Try beta.chemspider
2-(2-Furyl)-3-[2-(4-methylphenoxy)ethoxy]-4H-chromen-4-one
Cc1ccc(cc1)OCCOc2c(=O)c3ccccc3oc2c4ccco4
InChI=1S/C22H18O5/c1-15-8-10-16(11-9-15)24-13-14-26-22-20(23)17-5-2-3-6-18(17)27-21(22)19-7-4-12-25-19/h2-12H,13-14H2,1H3
TZPQTEUHOOMCJF-UHFFFAOYSA-N
CSID:1349501, http://www.chemspider.com/Chemical-Structure.1349501.html (accessed 18:31, May 2, 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) = 4.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 481.77 (Adapted Stein & Brown method) Melting Pt (deg C): 204.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.01E-009 (Modified Grain method) Subcooled liquid VP: 7.91E-008 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): 0.8282 log Kow used: 4.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26502 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 : 1.50E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.815E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.45 (KowWin est) Log Kaw used: -8.212 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.662 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5530 Biowin2 (Non-Linear Model) : 0.2797 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1761 (months ) Biowin4 (Primary Survey Model) : 3.3787 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3744 Biowin6 (MITI Non-Linear Model): 0.1114 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.8266 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): 1.05E-005 Pa (7.91E-008 mm Hg) Log Koa (Koawin est ): 12.662 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.284 Octanol/air (Koa) model: 1.13 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.911 Mackay model : 0.958 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 148.2417 E-12 cm3/molecule-sec Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.866 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): 0.935 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7156 Log Koc: 3.855 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 = 1.885 (BCF = 76.77) log Kow used: 4.45 (estimated) Volatilization from Water: Henry LC: 1.5E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.43E+006 hours (3.096E+005 days) Half-Life from Model Lake : 8.106E+007 hours (3.377E+006 days) Removal In Wastewater Treatment: Total removal: 53.37 percent Total biodegradation: 0.50 percent Total sludge adsorption: 52.87 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 0.0053 0.402 1000 Water 9.92 1.44e+003 1000 Soil 81.4 2.88e+003 1000 Sediment 8.72 1.3e+004 0 Persistence Time: 2.27e+003 hr
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