Try beta.chemspider
3-(3,4-Dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl benzoate
Cc1c(c(=O)c2ccc(cc2o1)OC(=O)c3ccccc3)c4ccc(c(c4)OC)OC
InChI=1S/C25H20O6/c1-15-23(17-9-12-20(28-2)22(13-17)29-3)24(26)19-11-10-18(14-21(19)30-15)31-25(27)16-7-5-4-6-8-16/h4-14H,1-3H3
PTPQSEXRCBWYDX-UHFFFAOYSA-N
CSID:1254102, http://www.chemspider.com/Chemical-Structure.1254102.html (accessed 18:56, Jun 15, 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) = 4.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 539.69 (Adapted Stein & Brown method) Melting Pt (deg C): 231.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.62E-011 (Modified Grain method) Subcooled liquid VP: 2.68E-009 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): 0.2116 log Kow used: 4.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.012372 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.72E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.195E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.75 (KowWin est) Log Kaw used: -10.715 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.465 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2541 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2443 (months ) Biowin4 (Primary Survey Model) : 3.6899 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6120 Biowin6 (MITI Non-Linear Model): 0.2955 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0798 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): 3.57E-007 Pa (2.68E-009 mm Hg) Log Koa (Koawin est ): 15.465 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.4 Octanol/air (Koa) model: 716 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7778 E-12 cm3/molecule-sec Half-Life = 0.134 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.609 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 68.249992 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): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.787E+004 Log Koc: 4.762 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.229E+000 L/mol-sec Kb Half-Life at pH 8: 3.598 days Kb Half-Life at pH 7: 35.982 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.119 (BCF = 131.6) log Kow used: 4.75 (estimated) Volatilization from Water: Henry LC: 4.72E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.531E+009 hours (1.055E+008 days) Half-Life from Model Lake : 2.761E+010 hours (1.151E+009 days) Removal In Wastewater Treatment: Total removal: 68.23 percent Total biodegradation: 0.61 percent Total sludge adsorption: 67.62 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 0.000901 0.358 1000 Water 7.39 1.44e+003 1000 Soil 79.7 2.88e+003 1000 Sediment 12.9 1.3e+004 0 Persistence Time: 3.05e+003 hr
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