Try beta.chemspider
7-[(3-Chlorobenzyl)oxy]-2H-chromen-2-one
c1cc(cc(c1)Cl)COc2ccc3ccc(=O)oc3c2
InChI=1S/C16H11ClO3/c17-13-3-1-2-11(8-13)10-19-14-6-4-12-5-7-16(18)20-15(12)9-14/h1-9H,10H2
HZFLKVRMMUIWOE-UHFFFAOYSA-N
CSID:611358, http://www.chemspider.com/Chemical-Structure.611358.html (accessed 06:44, May 12, 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) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.22 (Adapted Stein & Brown method) Melting Pt (deg C): 157.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.18E-007 (Modified Grain method) Subcooled liquid VP: 2.67E-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): 89.92 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15.56 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.36E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.951E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -4.255 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2554 Biowin2 (Non-Linear Model) : 0.0811 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4905 (weeks-months) Biowin4 (Primary Survey Model) : 3.4880 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2187 Biowin6 (MITI Non-Linear Model): 0.0418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4083 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): 0.000356 Pa (2.67E-006 mm Hg) Log Koa (Koawin est ): 6.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00843 Octanol/air (Koa) model: 1.72E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.233 Mackay model : 0.403 Octanol/air (Koa) model: 0.000137 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 243.4486 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.527 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 4.860000 E-17 cm3/molecule-sec Half-Life = 0.236 Days (at 7E11 mol/cm3) Half-Life = 5.659 Hrs Fraction sorbed to airborne particulates (phi): 0.318 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 983.3 Log Koc: 2.993 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 = 1.295 (BCF = 19.71) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 1.36E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 730.7 hours (30.45 days) Half-Life from Model Lake : 8113 hours (338 days) Removal In Wastewater Treatment: Total removal: 3.45 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.27 percent Total to Air: 0.08 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0455 0.889 1000 Water 22.3 900 1000 Soil 77.4 1.8e+003 1000 Sediment 0.216 8.1e+003 0 Persistence Time: 950 hr
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