3,5,7-Trimethoxy-2-phenyl-4H-chromen-4-one
COc1cc2c(c(c1)OC)c(=O)c(c(o2)c3ccccc3)OC
InChI=1S/C18H16O5/c1-20-12-9-13(21-2)15-14(10-12)23-17(18(22-3)16(15)19)11-7-5-4-6-8-11/h4-10H,1-3H3
CBTHKWVPSIGKMI-UHFFFAOYSA-N
CSID:105354, http://www.chemspider.com/Chemical-Structure.105354.html (accessed 09:57, 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) = 2.96 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.82 (Adapted Stein & Brown method) Melting Pt (deg C): 173.01 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.55E-008 (Modified Grain method) Subcooled liquid VP: 1.55E-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): 30.8 log Kow used: 2.96 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 9.2229 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 : 8.31E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.071E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.96 (KowWin est) Log Kaw used: -8.469 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.429 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7821 Biowin2 (Non-Linear Model) : 0.9621 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3255 (weeks-months) Biowin4 (Primary Survey Model) : 3.6014 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5466 Biowin6 (MITI Non-Linear Model): 0.2896 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0324 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): 0.000207 Pa (1.55E-006 mm Hg) Log Koa (Koawin est ): 11.429 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0145 Octanol/air (Koa) model: 0.0659 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.344 Mackay model : 0.537 Octanol/air (Koa) model: 0.841 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 252.5388 E-12 cm3/molecule-sec Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.508 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 52.500000 E-17 cm3/molecule-sec Half-Life = 0.022 Days (at 7E11 mol/cm3) Half-Life = 31.433 Min Fraction sorbed to airborne particulates (phi): 0.441 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 595.4 Log Koc: 2.775 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 = 0.740 (BCF = 5.491) log Kow used: 2.96 (estimated) Volatilization from Water: Henry LC: 8.31E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+007 hours (5.188E+005 days) Half-Life from Model Lake : 1.358E+008 hours (5.66E+006 days) Removal In Wastewater Treatment: Total removal: 5.36 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.24 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 0.00101 0.346 1000 Water 13.4 900 1000 Soil 86.3 1.8e+003 1000 Sediment 0.28 8.1e+003 0 Persistence Time: 1.69e+003 hr
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