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Methyl 5-{[(4-ethyl-2-oxo-2H-chromen-7-yl)oxy]methyl}-2-furoate
CCc1cc(=O)oc2c1ccc(c2)OCc3ccc(o3)C(=O)OC
InChI=1S/C18H16O6/c1-3-11-8-17(19)24-16-9-12(4-6-14(11)16)22-10-13-5-7-15(23-13)18(20)21-2/h4-9H,3,10H2,1-2H3
JMBPYPNQMBYKRU-UHFFFAOYSA-N
CSID:656878, http://www.chemspider.com/Chemical-Structure.656878.html (accessed 17:36, Apr 27, 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) = 3.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 457.38 (Adapted Stein & Brown method) Melting Pt (deg C): 179.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.91E-009 (Modified Grain method) Subcooled liquid VP: 3.22E-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): 12.78 log Kow used: 3.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.0495 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.44E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.674E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.30 (KowWin est) Log Kaw used: -7.741 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.041 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0715 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6959 (weeks-months) Biowin4 (Primary Survey Model) : 3.9091 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6599 Biowin6 (MITI Non-Linear Model): 0.5586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6666 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): 4.29E-005 Pa (3.22E-007 mm Hg) Log Koa (Koawin est ): 11.041 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0699 Octanol/air (Koa) model: 0.027 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.716 Mackay model : 0.848 Octanol/air (Koa) model: 0.683 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 90.6141 E-12 cm3/molecule-sec Half-Life = 0.118 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.416 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.782 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3395 Log Koc: 3.531 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 = 1.839 (BCF = 68.99) log Kow used: 3.30 (estimated) Volatilization from Water: Henry LC: 4.44E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.389E+006 hours (9.956E+004 days) Half-Life from Model Lake : 2.607E+007 hours (1.086E+006 days) Removal In Wastewater Treatment: Total removal: 9.22 percent Total biodegradation: 0.15 percent Total sludge adsorption: 9.07 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 0.0112 1.18 1000 Water 13.4 900 1000 Soil 86 1.8e+003 1000 Sediment 0.605 8.1e+003 0 Persistence Time: 1.57e+003 hr
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