2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-(2,4,6-trihydroxyphenyl)ethanone
c1cc2c(cc1CC(=O)c3c(cc(cc3O)O)O)OCCO2
InChI=1S/C16H14O6/c17-10-7-12(19)16(13(20)8-10)11(18)5-9-1-2-14-15(6-9)22-4-3-21-14/h1-2,6-8,17,19-20H,3-5H2
PKOYQBUAMKAMST-UHFFFAOYSA-N
CSID:668020, http://www.chemspider.com/Chemical-Structure.668020.html (accessed 09:23, Apr 19, 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) = 3.54 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 480.10 (Adapted Stein & Brown method) Melting Pt (deg C): 203.30 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.89E-011 (Modified Grain method) Subcooled liquid VP: 2.22E-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): 42.56 log Kow used: 3.54 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1235.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.701E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.54 (KowWin est) Log Kaw used: -13.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.590 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2764 Biowin2 (Non-Linear Model) : 0.9977 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4867 (weeks-months) Biowin4 (Primary Survey Model) : 3.5942 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5386 Biowin6 (MITI Non-Linear Model): 0.4237 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2034 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): 2.96E-007 Pa (2.22E-009 mm Hg) Log Koa (Koawin est ): 16.590 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 10.1 Octanol/air (Koa) model: 9.55E+003 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 = 215.1361 E-12 cm3/molecule-sec Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.597 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! 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 : 4951 Log Koc: 3.695 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 = 1.189 (BCF = 15.45) log Kow used: 3.54 (estimated) Volatilization from Water: Henry LC: 2.18E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.669E+011 hours (1.946E+010 days) Half-Life from Model Lake : 5.094E+012 hours (2.122E+011 days) Removal In Wastewater Treatment: Total removal: 13.97 percent Total biodegradation: 0.19 percent Total sludge adsorption: 13.78 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 8.68e-006 1.19 1000 Water 11.5 900 1000 Soil 87.5 1.8e+003 1000 Sediment 0.92 8.1e+003 0 Persistence Time: 1.84e+003 hr
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