Try beta.chemspider
(5-Chloro-2-hydroxyphenyl)boronic acid
B(c1cc(ccc1O)Cl)(O)O
InChI=1S/C6H6BClO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9-11H
GGZASRFCRAZNPO-UHFFFAOYSA-N
CSID:12951172, http://www.chemspider.com/Chemical-Structure.12951172.html (accessed 23:46, Jul 6, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 366.88 (Adapted Stein & Brown method) Melting Pt (deg C): 139.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.49E-008 (Modified Grain method) Subcooled liquid VP: 7.84E-007 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): 5908 log Kow used: 1.86 (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]: 2.108E-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) : 0.5989 Biowin2 (Non-Linear Model) : 0.3668 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6680 (weeks-months) Biowin4 (Primary Survey Model) : 3.4734 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2944 Biowin6 (MITI Non-Linear Model): 0.1393 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2282 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): 0.000105 Pa (7.84E-007 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0287 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.509 Mackay model : 0.697 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1506 E-12 cm3/molecule-sec Half-Life = 1.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.603 (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 = 0.730 (BCF = 5.372) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 2.11E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 3.647E+008 hours (1.52E+007 days) Half-Life from Model Lake : 3.979E+009 hours (1.658E+008 days) Removal In Wastewater Treatment: Total removal: 2.14 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.04 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 4.71e-005 25.3 1000 Water 25.7 900 1000 Soil 74.2 1.8e+003 1000 Sediment 0.0853 8.1e+003 0 Persistence Time: 1.35e+003 hr
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