Try beta.chemspider
1-(6-Hydroxy-2,3,4-trimethoxyphenyl)ethanone
O=C(c1c(OC)c(OC)c(OC)cc1O)C
InChI=1S/C11H14O5/c1-6(12)9-7(13)5-8(14-2)10(15-3)11(9)16-4/h5,13H,1-4H3
MLYYVUJNBLMMPE-UHFFFAOYSA-N
CSID:8075032, http://www.chemspider.com/Chemical-Structure.8075032.html (accessed 23:23, Jul 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) = 1.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.95 (Adapted Stein & Brown method) Melting Pt (deg C): 120.97 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8E-006 (Modified Grain method) Subcooled liquid VP: 7.17E-005 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): 6584 log Kow used: 1.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 34288 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-010 atm-m3/mole Group Method: 7.22E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.617E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.48 (KowWin est) Log Kaw used: -7.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.444 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1582 Biowin2 (Non-Linear Model) : 0.9991 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5588 (weeks-months) Biowin4 (Primary Survey Model) : 3.7702 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8166 Biowin6 (MITI Non-Linear Model): 0.8149 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6452 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): 0.00956 Pa (7.17E-005 mm Hg) Log Koa (Koawin est ): 9.444 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000314 Octanol/air (Koa) model: 0.000682 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0112 Mackay model : 0.0245 Octanol/air (Koa) model: 0.0518 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 202.7308 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.633 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0178 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 128.8 Log Koc: 2.110 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 = -0.399 (BCF = 0.3987) log Kow used: 1.48 (estimated) Volatilization from Water: Henry LC: 2.66E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.311E+006 hours (1.379E+005 days) Half-Life from Model Lake : 3.612E+007 hours (1.505E+006 days) Removal In Wastewater Treatment: Total removal: 1.97 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.87 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 0.003 1.27 1000 Water 33.5 900 1000 Soil 66.4 1.8e+003 1000 Sediment 0.0838 8.1e+003 0 Persistence Time: 1.15e+003 hr
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