Try beta.chemspider
4-({[3-(2-Methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}methyl)-6,7-dimethyl-2H-chromen-2-one
Cc1cc2c(cc(=O)oc2cc1C)COc3ccc4c(c3)oc(c(c4=O)c5ccccc5OC)C
InChI=1S/C29H24O6/c1-16-11-23-19(13-27(30)35-25(23)12-17(16)2)15-33-20-9-10-22-26(14-20)34-18(3)28(29(22)31)21-7-5-6-8-24(21)32-4/h5-14H,15H2,1-4H3
DTCGCFSHOOECEU-UHFFFAOYSA-N
CSID:1383051, http://www.chemspider.com/Chemical-Structure.1383051.html (accessed 11:56, May 4, 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) = 5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 631.35 (Adapted Stein & Brown method) Melting Pt (deg C): 273.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.01E-014 (Modified Grain method) Subcooled liquid VP: 1.11E-011 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): 0.03126 log Kow used: 5.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.042674 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Vinyl/Allyl Ketones Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.87E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.964E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.34 (KowWin est) Log Kaw used: -11.117 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.457 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2520 Biowin2 (Non-Linear Model) : 0.0301 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0564 (months ) Biowin4 (Primary Survey Model) : 3.2991 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1852 Biowin6 (MITI Non-Linear Model): 0.0091 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.4638 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): 1.48E-009 Pa (1.11E-011 mm Hg) Log Koa (Koawin est ): 16.457 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.03E+003 Octanol/air (Koa) model: 7.03E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 308.3912 E-12 cm3/molecule-sec Half-Life = 0.035 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 24.972 Min Ozone Reaction: OVERALL Ozone Rate Constant = 31.525000 E-17 cm3/molecule-sec Half-Life = 0.036 Days (at 7E11 mol/cm3) Half-Life = 52.347 Min Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4342 Log Koc: 3.638 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 = 3.412 (BCF = 2585) log Kow used: 5.34 (estimated) Volatilization from Water: Henry LC: 1.87E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.777E+009 hours (2.824E+008 days) Half-Life from Model Lake : 7.393E+010 hours (3.08E+009 days) Removal In Wastewater Treatment: Total removal: 85.90 percent Total biodegradation: 0.73 percent Total sludge adsorption: 85.17 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 0.00699 0.426 1000 Water 6.36 1.44e+003 1000 Soil 53.9 2.88e+003 1000 Sediment 39.8 1.3e+004 0 Persistence Time: 2.72e+003 hr
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