2-Hydroxy-4-methoxy-6-(methoxycarbonyl)phenyl 6,8-dihydroxy-3-methyl-1-oxo-1H-isochromene-7-carboxylate
CC1=CC2=CC(=C(C(=C2C(=O)O1)O)C(=O)OC3=C(C=C(C=C3O)OC)C(=O)OC)O
InChI=1S/C20H16O10/c1-8-4-9-5-12(21)15(16(23)14(9)19(25)29-8)20(26)30-17-11(18(24)28-3)6-10(27-2)7-13(17)22/h4-7,21-23H,1-3H3
FYRHLZVZOQUTTL-UHFFFAOYSA-N
CSID:8517297, http://www.chemspider.com/Chemical-Structure.8517297.html (accessed 17:09, Apr 20, 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) = 3.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 591.44 (Adapted Stein & Brown method) Melting Pt (deg C): 255.31 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.37E-015 (Modified Grain method) Subcooled liquid VP: 1.1E-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): 6.01 log Kow used: 3.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.5022 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Phenols Salicylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.19E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.072E-016 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.73 (KowWin est) Log Kaw used: -14.313 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.043 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.5512 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8108 (weeks ) Biowin4 (Primary Survey Model) : 4.1301 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9247 Biowin6 (MITI Non-Linear Model): 0.7465 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1733 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.47E-010 Pa (1.1E-012 mm Hg) Log Koa (Koawin est ): 18.043 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E+004 Octanol/air (Koa) model: 2.71E+005 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 = 288.5032 E-12 cm3/molecule-sec Half-Life = 0.037 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 26.693 Min Ozone Reaction: OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec Half-Life = 0.084 Days (at 7E11 mol/cm3) Half-Life = 2.015 Hrs Reaction With Nitrate Radicals May Be Important! 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 : 7.898E+004 Log Koc: 4.897 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 = 2.172 (BCF = 148.7) log Kow used: 3.73 (estimated) Volatilization from Water: Henry LC: 1.19E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.004E+013 hours (4.183E+011 days) Half-Life from Model Lake : 1.095E+014 hours (4.563E+012 days) Removal In Wastewater Treatment: Total removal: 19.41 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.17 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 0.00276 0.617 1000 Water 16.3 360 1000 Soil 82.5 720 1000 Sediment 1.16 3.24e+003 0 Persistence Time: 766 hr
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