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Methyl {[3-(4-chlorophenyl)-2-oxo-2H-chromen-7-yl]oxy}acetate
COC(=O)COc1ccc2cc(c(=O)oc2c1)c3ccc(cc3)Cl
InChI=1S/C18H13ClO5/c1-22-17(20)10-23-14-7-4-12-8-15(18(21)24-16(12)9-14)11-2-5-13(19)6-3-11/h2-9H,10H2,1H3
GTUUZXIIJNPJSJ-UHFFFAOYSA-N
CSID:1156313, http://www.chemspider.com/Chemical-Structure.1156313.html (accessed 23:19, Apr 25, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 473.02 (Adapted Stein & Brown method) Melting Pt (deg C): 187.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.64E-009 (Modified Grain method) Subcooled liquid VP: 1.31E-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): 6.283 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0235 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.30E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.906E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -8.027 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.567 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8813 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4530 (weeks-months) Biowin4 (Primary Survey Model) : 3.7200 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6889 Biowin6 (MITI Non-Linear Model): 0.4719 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1604 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): 1.75E-005 Pa (1.31E-007 mm Hg) Log Koa (Koawin est ): 11.567 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.172 Octanol/air (Koa) model: 0.0906 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.861 Mackay model : 0.932 Octanol/air (Koa) model: 0.879 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 54.5390 E-12 cm3/molecule-sec Half-Life = 0.196 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.353 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): 0.897 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3241 Log Koc: 3.511 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 = 2.028 (BCF = 106.6) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 2.3E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.726E+006 hours (1.969E+005 days) Half-Life from Model Lake : 5.156E+007 hours (2.148E+006 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 0.0113 0.886 1000 Water 13.4 900 1000 Soil 85.5 1.8e+003 1000 Sediment 1.07 8.1e+003 0 Persistence Time: 1.52e+003 hr
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