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Ethyl [(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetate
CCOC(=O)COc1ccc2c(cc(=O)oc2c1)C
InChI=1S/C14H14O5/c1-3-17-14(16)8-18-10-4-5-11-9(2)6-13(15)19-12(11)7-10/h4-7H,3,8H2,1-2H3
FPDRQKTUWRSVPL-UHFFFAOYSA-N
CSID:216493, http://www.chemspider.com/Chemical-Structure.216493.html (accessed 08:09, Jun 17, 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) = 2.17 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 393.38 (Adapted Stein & Brown method) Melting Pt (deg C): 134.59 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.53E-007 (Modified Grain method) Subcooled liquid VP: 1.2E-005 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): 281.8 log Kow used: 2.17 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 87.94 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.44E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.167E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.17 (KowWin est) Log Kaw used: -6.230 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.400 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1030 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8419 (weeks ) Biowin4 (Primary Survey Model) : 4.0044 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9451 Biowin6 (MITI Non-Linear Model): 0.9210 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8908 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): 0.0016 Pa (1.2E-005 mm Hg) Log Koa (Koawin est ): 8.400 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00187 Octanol/air (Koa) model: 6.17E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0634 Mackay model : 0.13 Octanol/air (Koa) model: 0.00491 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.8295 E-12 cm3/molecule-sec Half-Life = 0.195 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.341 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 Fraction sorbed to airborne particulates (phi): 0.0969 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 158.2 Log Koc: 2.199 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 = 0.973 (BCF = 9.397) log Kow used: 2.17 (estimated) Volatilization from Water: Henry LC: 1.44E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.585E+004 hours (2744 days) Half-Life from Model Lake : 7.185E+005 hours (2.994E+004 days) Removal In Wastewater Treatment: Total removal: 2.44 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.34 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 0.1 1.41 1000 Water 26.8 360 1000 Soil 73 720 1000 Sediment 0.116 3.24e+003 0 Persistence Time: 502 hr
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