Try beta.chemspider
1-(2,3,4-Trihydroxyphenyl)ethanone
CC(=O)c1ccc(c(c1O)O)O
InChI=1S/C8H8O4/c1-4(9)5-2-3-6(10)8(12)7(5)11/h2-3,10-12H,1H3
XIROXSOOOAZHLL-UHFFFAOYSA-N
CSID:10256, http://www.chemspider.com/Chemical-Structure.10256.html (accessed 18:35, Apr 25, 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) = 1.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.60 (Adapted Stein & Brown method) Melting Pt (deg C): 129.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.44E-007 (Modified Grain method) MP (exp database): 173 deg C Subcooled liquid VP: 2.54E-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): 1.429e+004 log Kow used: 1.43 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 1600 mg/L ( deg C) Exper. Ref: MERCK INDEX (1996) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8.8346e+005 mg/L Wat Sol (Exper. database match) = 1600.00 Exper. Ref: MERCK INDEX (1996) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-014 atm-m3/mole Group Method: 2.03E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.152E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.43 (KowWin est) Log Kaw used: -12.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0218 Biowin2 (Non-Linear Model) : 0.9475 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9742 (weeks ) Biowin4 (Primary Survey Model) : 3.7020 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5392 Biowin6 (MITI Non-Linear Model): 0.5572 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4159 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): 0.00339 Pa (2.54E-005 mm Hg) Log Koa (Koawin est ): 13.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000886 Octanol/air (Koa) model: 11.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.031 Mackay model : 0.0662 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 200.5220 E-12 cm3/molecule-sec Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.640 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 208.8 Log Koc: 2.320 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 = -0.438 (BCF = 0.3651) log Kow used: 1.43 (estimated) Volatilization from Water: Henry LC: 1.39E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.462E+010 hours (2.276E+009 days) Half-Life from Model Lake : 5.958E+011 hours (2.483E+010 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.86 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 3.27e-007 1.28 1000 Water 30 360 1000 Soil 69.9 720 1000 Sediment 0.0689 3.24e+003 0 Persistence Time: 645 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight