7-(Allyloxy)-3-(2-methoxyphenyl)-4H-chromen-4-one
COc1ccccc1c2coc3cc(ccc3c2=O)OCC=C
InChI=1S/C19H16O4/c1-3-10-22-13-8-9-15-18(11-13)23-12-16(19(15)20)14-6-4-5-7-17(14)21-2/h3-9,11-12H,1,10H2,2H3
DOHFQXZWAAHDQX-UHFFFAOYSA-N
CSID:1278971, http://www.chemspider.com/Chemical-Structure.1278971.html (accessed 10:31, Mar 28, 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) = 4.52 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.50 (Adapted Stein & Brown method) Melting Pt (deg C): 167.81 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.31E-008 (Modified Grain method) Subcooled liquid VP: 1.58E-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): 1.527 log Kow used: 4.52 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.088456 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 : 1.66E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.411E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.52 (KowWin est) Log Kaw used: -8.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0033 Biowin2 (Non-Linear Model) : 0.9928 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3209 (weeks-months) Biowin4 (Primary Survey Model) : 3.6120 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6304 Biowin6 (MITI Non-Linear Model): 0.4576 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0374 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): 0.000211 Pa (1.58E-006 mm Hg) Log Koa (Koawin est ): 12.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 1.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.34 Mackay model : 0.533 Octanol/air (Koa) model: 0.99 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 263.2420 E-12 cm3/molecule-sec Half-Life = 0.041 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 29.255 Min Ozone Reaction: OVERALL Ozone Rate Constant = 11.700000 E-17 cm3/molecule-sec Half-Life = 0.098 Days (at 7E11 mol/cm3) Half-Life = 2.351 Hrs Fraction sorbed to airborne particulates (phi): 0.436 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.165E+004 Log Koc: 4.066 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 = 1.937 (BCF = 86.51) log Kow used: 4.52 (estimated) Volatilization from Water: Henry LC: 1.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.193E+006 hours (2.581E+005 days) Half-Life from Model Lake : 6.756E+007 hours (2.815E+006 days) Removal In Wastewater Treatment: Total removal: 57.08 percent Total biodegradation: 0.53 percent Total sludge adsorption: 56.55 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 0.00176 0.689 1000 Water 10.3 900 1000 Soil 81.6 1.8e+003 1000 Sediment 8.08 8.1e+003 0 Persistence Time: 1.91e+003 hr
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