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4-(7-Ethoxy-1-benzofuran-2-yl)-7-methoxy-2H-chromen-2-one
CCOc1cccc2c1oc(c2)c3cc(=O)oc4c3ccc(c4)OC
InChI=1S/C20H16O5/c1-3-23-16-6-4-5-12-9-17(25-20(12)16)15-11-19(21)24-18-10-13(22-2)7-8-14(15)18/h4-11H,3H2,1-2H3
DTYXUBSCTOWDFM-UHFFFAOYSA-N
CSID:793131, http://www.chemspider.com/Chemical-Structure.793131.html (accessed 08:53, May 16, 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) = 3.67 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 490.95 (Adapted Stein & Brown method) Melting Pt (deg C): 204.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.79E-010 (Modified Grain method) Subcooled liquid VP: 4.65E-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): 5.461 log Kow used: 3.67 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.44698 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.41E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.692E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.67 (KowWin est) Log Kaw used: -8.239 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0254 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4799 (weeks-months) Biowin4 (Primary Survey Model) : 3.7457 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5597 Biowin6 (MITI Non-Linear Model): 0.3198 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4893 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): 6.2E-006 Pa (4.65E-008 mm Hg) Log Koa (Koawin est ): 11.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.484 Octanol/air (Koa) model: 0.199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.946 Mackay model : 0.975 Octanol/air (Koa) model: 0.941 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 166.5812 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.771 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.091 Hrs Fraction sorbed to airborne particulates (phi): 0.96 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.236E+004 Log Koc: 4.510 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 = 2.128 (BCF = 134.4) log Kow used: 3.67 (estimated) Volatilization from Water: Henry LC: 1.41E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.615E+006 hours (3.173E+005 days) Half-Life from Model Lake : 8.308E+007 hours (3.462E+006 days) Removal In Wastewater Treatment: Total removal: 17.51 percent Total biodegradation: 0.22 percent Total sludge adsorption: 17.29 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 0.0138 0.639 1000 Water 14.5 900 1000 Soil 83.9 1.8e+003 1000 Sediment 1.57 8.1e+003 0 Persistence Time: 1.37e+003 hr
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