Try beta.chemspider
3-(3,4-Dimethoxyphenyl)-2-methyl-7-(2-oxo-2-phenylethoxy)-4H-chromen-4-one
Cc1c(c(=O)c2ccc(cc2o1)OCC(=O)c3ccccc3)c4ccc(c(c4)OC)OC
InChI=1S/C26H22O6/c1-16-25(18-9-12-22(29-2)24(13-18)30-3)26(28)20-11-10-19(14-23(20)32-16)31-15-21(27)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3
HRIHVLMRGDVVAR-UHFFFAOYSA-N
CSID:900711, http://www.chemspider.com/Chemical-Structure.900711.html (accessed 01:48, Jul 6, 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) = 4.62 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 559.84 (Adapted Stein & Brown method) Melting Pt (deg C): 240.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.79E-012 (Modified Grain method) Subcooled liquid VP: 8.13E-010 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): 0.2232 log Kow used: 4.62 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.011683 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 : 1.10E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.618E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.62 (KowWin est) Log Kaw used: -12.347 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.967 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2120 Biowin2 (Non-Linear Model) : 0.9989 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9925 (months ) Biowin4 (Primary Survey Model) : 3.4956 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5890 Biowin6 (MITI Non-Linear Model): 0.2434 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2799 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): 1.08E-007 Pa (8.13E-010 mm Hg) Log Koa (Koawin est ): 16.967 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 27.7 Octanol/air (Koa) model: 2.28E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 244.5683 E-12 cm3/molecule-sec Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.525 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.250000 E-17 cm3/molecule-sec Half-Life = 0.017 Days (at 7E11 mol/cm3) Half-Life = 24.179 Min Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.229E+005 Log Koc: 5.090 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 = 2.019 (BCF = 104.5) log Kow used: 4.62 (estimated) Volatilization from Water: Henry LC: 1.1E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.104E+011 hours (4.601E+009 days) Half-Life from Model Lake : 1.205E+012 hours (5.02E+010 days) Removal In Wastewater Treatment: Total removal: 62.16 percent Total biodegradation: 0.57 percent Total sludge adsorption: 61.60 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 8.23e-005 0.291 1000 Water 7.43 1.44e+003 1000 Soil 82.9 2.88e+003 1000 Sediment 9.68 1.3e+004 0 Persistence Time: 3.14e+003 hr
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