2-[4-(Benzyloxy)phenyl]-4H-chromen-4-one
c1ccc(cc1)COc2ccc(cc2)c3cc(=O)c4ccccc4o3
InChI=1S/C22H16O3/c23-20-14-22(25-21-9-5-4-8-19(20)21)17-10-12-18(13-11-17)24-15-16-6-2-1-3-7-16/h1-14H,15H2
JZGKNOHKJDYNJW-UHFFFAOYSA-N
CSID:297368, http://www.chemspider.com/Chemical-Structure.297368.html (accessed 23:24, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 5.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 467.66 (Adapted Stein & Brown method) Melting Pt (deg C): 191.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.24E-009 (Modified Grain method) Subcooled liquid VP: 1.79E-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): 0.2502 log Kow used: 5.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0084269 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.72E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.595E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.30 (KowWin est) Log Kaw used: -8.153 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.453 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9900 Biowin2 (Non-Linear Model) : 0.9851 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3568 (weeks-months) Biowin4 (Primary Survey Model) : 3.5109 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3008 Biowin6 (MITI Non-Linear Model): 0.1182 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.3030 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): 2.39E-005 Pa (1.79E-007 mm Hg) Log Koa (Koawin est ): 13.453 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.126 Octanol/air (Koa) model: 6.97 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.82 Mackay model : 0.91 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 80.7775 E-12 cm3/molecule-sec Half-Life = 0.132 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.589 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 10.500000 E-17 cm3/molecule-sec Half-Life = 0.109 Days (at 7E11 mol/cm3) Half-Life = 2.619 Hrs Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.225E+004 Log Koc: 4.626 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 = 2.539 (BCF = 345.6) log Kow used: 5.30 (estimated) Volatilization from Water: Henry LC: 1.72E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.168E+006 hours (2.57E+005 days) Half-Life from Model Lake : 6.729E+007 hours (2.804E+006 days) Removal In Wastewater Treatment: Total removal: 85.18 percent Total biodegradation: 0.73 percent Total sludge adsorption: 84.45 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 0.00578 1.44 1000 Water 6.9 900 1000 Soil 63.4 1.8e+003 1000 Sediment 29.7 8.1e+003 0 Persistence Time: 2.35e+003 hr
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