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1-(2-Hydroxy-3,4,5,6-tetramethoxyphenyl)ethanone
CC(=O)c1c(c(c(c(c1OC)OC)OC)OC)O
InChI=1S/C12H16O6/c1-6(13)7-8(14)10(16-3)12(18-5)11(17-4)9(7)15-2/h14H,1-5H3
HLANCZONPAGXFJ-UHFFFAOYSA-N
CSID:4936458, http://www.chemspider.com/Chemical-Structure.4936458.html (accessed 15:47, Jun 16, 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) = 1.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.82 (Adapted Stein & Brown method) Melting Pt (deg C): 133.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.41E-006 (Modified Grain method) Subcooled liquid VP: 1.74E-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): 1673 log Kow used: 1.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18276 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.57E-011 atm-m3/mole Group Method: 5.87E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.842E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.31 (KowWin est) Log Kaw used: -9.193 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.503 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2758 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4343 (weeks-months) Biowin4 (Primary Survey Model) : 3.8040 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9147 Biowin6 (MITI Non-Linear Model): 0.8627 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8391 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): 0.00232 Pa (1.74E-005 mm Hg) Log Koa (Koawin est ): 10.503 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00129 Octanol/air (Koa) model: 0.00782 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0446 Mackay model : 0.0938 Octanol/air (Koa) model: 0.385 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 203.5604 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.631 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0692 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 420.1 Log Koc: 2.623 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 = -0.534 (BCF = 0.2923) log Kow used: 1.31 (estimated) Volatilization from Water: Henry LC: 1.57E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.97E+007 hours (2.487E+006 days) Half-Life from Model Lake : 6.512E+008 hours (2.714E+007 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.0002 1.26 1000 Water 36.3 900 1000 Soil 63.6 1.8e+003 1000 Sediment 0.084 8.1e+003 0 Persistence Time: 1.12e+003 hr
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