Bis[(7-methoxy-2-oxo-2H-chromen-4-yl)methyl] 2-butenedioate
COc1ccc2c(cc(=O)oc2c1)COC(=O)C=CC(=O)OCc3cc(=O)oc4c3ccc(c4)OC
InChI=1S/C26H20O10/c1-31-17-3-5-19-15(9-25(29)35-21(19)11-17)13-33-23(27)7-8-24(28)34-14-16-10-26(30)36-22-12-18(32-2)4-6-20(16)22/h3-12H,13-14H2,1-2H3
ZDHPCDITGZFBCP-UHFFFAOYSA-N
CSID:3868857, http://www.chemspider.com/Chemical-Structure.3868857.html (accessed 15:45, 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) = 3.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 648.02 (Adapted Stein & Brown method) Melting Pt (deg C): 281.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.84E-015 (Modified Grain method) Subcooled liquid VP: 4.04E-012 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): 0.4288 log Kow used: 3.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.30298 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 8.825E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.83 (KowWin est) Log Kaw used: -15.363 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.193 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4736 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5555 (weeks-months) Biowin4 (Primary Survey Model) : 4.2073 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1862 Biowin6 (MITI Non-Linear Model): 0.9222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9057 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): 5.39E-010 Pa (4.04E-012 mm Hg) Log Koa (Koawin est ): 19.193 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.57E+003 Octanol/air (Koa) model: 3.83E+006 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 = 114.0883 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 115.0193 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.125 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.116 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 27.387499 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 27.474998 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.004 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.001 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 8.855E+005 Log Koc: 5.947 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 = 2.249 (BCF = 177.6) log Kow used: 3.83 (estimated) Volatilization from Water: Henry LC: 1.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.226E+014 hours (5.107E+012 days) Half-Life from Model Lake : 1.337E+015 hours (5.571E+013 days) Removal In Wastewater Treatment: Total removal: 22.95 percent Total biodegradation: 0.26 percent Total sludge adsorption: 22.69 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 3.44e-005 0.694 1000 Water 11.2 900 1000 Soil 87.1 1.8e+003 1000 Sediment 1.77 8.1e+003 0 Persistence Time: 1.87e+003 hr
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