Try beta.chemspider
3-Methyl-1-(2,4,6-trihydroxyphenyl)-1-butanone
CC(C)CC(=O)c1c(cc(cc1O)O)O
InChI=1S/C11H14O4/c1-6(2)3-8(13)11-9(14)4-7(12)5-10(11)15/h4-6,12,14-15H,3H2,1-2H3
VSDWHZGJGWMIRN-UHFFFAOYSA-N
CSID:390036, http://www.chemspider.com/Chemical-Structure.390036.html (accessed 10:12, Apr 24, 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) = 3.19 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 364.69 (Adapted Stein & Brown method) Melting Pt (deg C): 146.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-007 (Modified Grain method) Subcooled liquid VP: 4.27E-006 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): 279.7 log Kow used: 3.19 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 45329 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.10E-011 atm-m3/mole Group Method: 6.89E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.453E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.19 (KowWin est) Log Kaw used: -8.776 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.966 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0017 Biowin2 (Non-Linear Model) : 0.9086 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8812 (weeks ) Biowin4 (Primary Survey Model) : 3.6413 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4131 Biowin6 (MITI Non-Linear Model): 0.3462 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1965 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): 0.000569 Pa (4.27E-006 mm Hg) Log Koa (Koawin est ): 11.966 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00527 Octanol/air (Koa) model: 0.227 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.16 Mackay model : 0.297 Octanol/air (Koa) model: 0.948 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 209.1822 E-12 cm3/molecule-sec Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.614 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.228 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1127 Log Koc: 3.052 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 = 0.914 (BCF = 8.2) log Kow used: 3.19 (estimated) Volatilization from Water: Henry LC: 4.1E-011 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.071E+007 hours (8.627E+005 days) Half-Life from Model Lake : 2.259E+008 hours (9.411E+006 days) Removal In Wastewater Treatment: Total removal: 7.67 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.53 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 0.000874 1.23 1000 Water 16.6 360 1000 Soil 83 720 1000 Sediment 0.398 3.24e+003 0 Persistence Time: 775 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight