Try beta.chemspider
Methyl [(4-methyl-2-oxo-3-propyl-2H-chromen-7-yl)oxy]acetate
CCCc1c(c2ccc(cc2oc1=O)OCC(=O)OC)C
InChI=1S/C16H18O5/c1-4-5-13-10(2)12-7-6-11(20-9-15(17)19-3)8-14(12)21-16(13)18/h6-8H,4-5,9H2,1-3H3
MEUWMNSHUPKAJD-UHFFFAOYSA-N
CSID:629449, http://www.chemspider.com/Chemical-Structure.629449.html (accessed 21:43, Apr 24, 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) = 3.21 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 415.59 (Adapted Stein & Brown method) Melting Pt (deg C): 154.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.63E-007 (Modified Grain method) Subcooled liquid VP: 3.46E-006 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): 25.3 log Kow used: 3.21 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.491 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.00E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.461E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.21 (KowWin est) Log Kaw used: -5.911 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0896 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7799 (weeks ) Biowin4 (Primary Survey Model) : 3.9639 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9053 Biowin6 (MITI Non-Linear Model): 0.8876 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9108 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000461 Pa (3.46E-006 mm Hg) Log Koa (Koawin est ): 9.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0065 Octanol/air (Koa) model: 0.000324 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.19 Mackay model : 0.342 Octanol/air (Koa) model: 0.0253 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 63.9354 E-12 cm3/molecule-sec Half-Life = 0.167 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.008 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 88.724998 E-17 cm3/molecule-sec Half-Life = 0.013 Days (at 7E11 mol/cm3) Half-Life = 18.599 Min Fraction sorbed to airborne particulates (phi): 0.266 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 516.1 Log Koc: 2.713 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 = 1.773 (BCF = 59.23) log Kow used: 3.21 (estimated) Volatilization from Water: Henry LC: 3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.325E+004 hours (1386 days) Half-Life from Model Lake : 3.629E+005 hours (1.512E+004 days) Removal In Wastewater Treatment: Total removal: 7.93 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.79 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 0.0286 0.288 1000 Water 24.8 360 1000 Soil 74.6 720 1000 Sediment 0.617 3.24e+003 0 Persistence Time: 468 hr
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