(3-Hydroxy-4-methylphenyl)boronic acid
B(c1ccc(c(c1)O)C)(O)O
InChI=1S/C7H9BO3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9-11H,1H3
BVFGFBGCIAWVMF-UHFFFAOYSA-N
CSID:3398428, http://www.chemspider.com/Chemical-Structure.3398428.html (accessed 03:40, Jun 7, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 359.79 (Adapted Stein & Brown method) Melting Pt (deg C): 132.42 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.07E-007 (Modified Grain method) Subcooled liquid VP: 1.28E-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): 8879 log Kow used: 1.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.410E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8457 Biowin2 (Non-Linear Model) : 0.9119 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8449 (weeks ) Biowin4 (Primary Survey Model) : 3.5997 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3904 Biowin6 (MITI Non-Linear Model): 0.3307 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2587 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): 0.000171 Pa (1.28E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0176 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.388 Mackay model : 0.584 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 41.4105 E-12 cm3/molecule-sec Half-Life = 0.258 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.099 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.486 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2188 Log Koc: 3.340 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 = 0.655 (BCF = 4.521) log Kow used: 1.76 (estimated) Volatilization from Water: Henry LC: 2.41E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 2.995E+008 hours (1.248E+007 days) Half-Life from Model Lake : 3.268E+009 hours (1.362E+008 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 8.33e-005 6.2 1000 Water 25.7 360 1000 Soil 74.2 720 1000 Sediment 0.0724 3.24e+003 0 Persistence Time: 682 hr
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