6-Methoxy-2-oxo-3-[(2-oxo-2H-chromen-7-yl)oxy]-2H-chromen-7-yl acetate
CC(=O)Oc1cc2c(cc1OC)cc(c(=O)o2)Oc3ccc4ccc(=O)oc4c3
InChI=1S/C21H14O8/c1-11(22)26-18-10-16-13(7-17(18)25-2)8-19(21(24)29-16)27-14-5-3-12-4-6-20(23)28-15(12)9-14/h3-10H,1-2H3
JGZOXTSCOZGQNQ-UHFFFAOYSA-N
CSID:1065583, http://www.chemspider.com/Chemical-Structure.1065583.html (accessed 20:14, 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) = 2.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 573.60 (Adapted Stein & Brown method) Melting Pt (deg C): 246.98 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.4E-012 (Modified Grain method) Subcooled liquid VP: 3.58E-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): 40.64 log Kow used: 2.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 84.1 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Esters Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.60E-011 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.787E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.24 (KowWin est) Log Kaw used: -8.454 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.694 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8669 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6816 (weeks-months) Biowin4 (Primary Survey Model) : 4.0331 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8213 Biowin6 (MITI Non-Linear Model): 0.5364 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4813 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): 4.77E-008 Pa (3.58E-010 mm Hg) Log Koa (Koawin est ): 10.694 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 62.8 Octanol/air (Koa) model: 0.0121 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.493 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 235.3545 E-12 cm3/molecule-sec Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.545 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 3.720000 E-17 cm3/molecule-sec Half-Life = 0.308 Days (at 7E11 mol/cm3) Half-Life = 7.394 Hrs 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 : 1924 Log Koc: 3.284 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 = 1.024 (BCF = 10.57) log Kow used: 2.24 (estimated) Volatilization from Water: Henry LC: 8.6E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.352E+007 hours (5.633E+005 days) Half-Life from Model Lake : 1.475E+008 hours (6.145E+006 days) Removal In Wastewater Treatment: Total removal: 2.54 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.44 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 0.0466 0.951 1000 Water 25.7 900 1000 Soil 74.1 1.8e+003 1000 Sediment 0.137 8.1e+003 0 Persistence Time: 921 hr
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