Try beta.chemspider
7-(Benzyloxy)-6-chloro-4-methyl-2H-chromen-2-one
Cc1cc(=O)oc2c1cc(c(c2)OCc3ccccc3)Cl
InChI=1S/C17H13ClO3/c1-11-7-17(19)21-15-9-16(14(18)8-13(11)15)20-10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
NZTULLANRUVUNR-UHFFFAOYSA-N
CSID:684514, http://www.chemspider.com/Chemical-Structure.684514.html (accessed 18:41, May 21, 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) = 4.49 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 435.24 (Adapted Stein & Brown method) Melting Pt (deg C): 163.37 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.31E-008 (Modified Grain method) Subcooled liquid VP: 1.14E-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): 1.768 log Kow used: 4.49 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.23715 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.85E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.647E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.49 (KowWin est) Log Kaw used: -5.803 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.293 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8561 Biowin2 (Non-Linear Model) : 0.9922 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4321 (weeks-months) Biowin4 (Primary Survey Model) : 3.5595 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3710 Biowin6 (MITI Non-Linear Model): 0.1368 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1734 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): 0.000152 Pa (1.14E-006 mm Hg) Log Koa (Koawin est ): 10.293 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0197 Octanol/air (Koa) model: 0.00482 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.416 Mackay model : 0.612 Octanol/air (Koa) model: 0.278 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.1813 E-12 cm3/molecule-sec Half-Life = 0.227 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.720 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): 0.514 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.144E+004 Log Koc: 4.058 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 = 2.760 (BCF = 575.2) log Kow used: 4.49 (estimated) Volatilization from Water: Henry LC: 3.85E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.637E+004 hours (1099 days) Half-Life from Model Lake : 2.879E+005 hours (1.199E+004 days) Removal In Wastewater Treatment: Total removal: 55.50 percent Total biodegradation: 0.52 percent Total sludge adsorption: 54.98 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 0.0502 1.47 1000 Water 14.6 900 1000 Soil 74.7 1.8e+003 1000 Sediment 10.7 8.1e+003 0 Persistence Time: 1.25e+003 hr
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