Try beta.chemspider
1-(2,4,5-Trihydroxyphenyl)-1-butanone
CCCC(=O)c1cc(c(cc1O)O)O
InChI=1S/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3
SRUQARLMFOLRDN-UHFFFAOYSA-N
CSID:14286, http://www.chemspider.com/Chemical-Structure.14286.html (accessed 20:21, Apr 26, 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) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 360.08 (Adapted Stein & Brown method) Melting Pt (deg C): 145.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.73E-007 (Modified Grain method) MP (exp database): 154.5 deg C Subcooled liquid VP: 5.73E-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): 3459 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86928 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Quinone/Hydroquinone Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.45E-014 atm-m3/mole Group Method: 4.06E-017 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.037E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -11.999 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.989 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0084 Biowin2 (Non-Linear Model) : 0.9238 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9122 (weeks ) Biowin4 (Primary Survey Model) : 3.6615 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5545 Biowin6 (MITI Non-Linear Model): 0.5693 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4679 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): 0.000764 Pa (5.73E-006 mm Hg) Log Koa (Koawin est ): 13.989 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00393 Octanol/air (Koa) model: 23.9 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.124 Mackay model : 0.239 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 205.0915 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.626 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 728.9 Log Koc: 2.863 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 = -0.006 (BCF = 0.9863) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 2.45E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.347E+010 hours (1.395E+009 days) Half-Life from Model Lake : 3.652E+011 hours (1.522E+010 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 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 5.72e-007 1.25 1000 Water 22.9 360 1000 Soil 77 720 1000 Sediment 0.08 3.24e+003 0 Persistence Time: 708 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight