Try beta.chemspider
(2-Methoxy-4-methylphenyl)boronic acid
B(c1ccc(cc1OC)C)(O)O
InChI=1S/C8H11BO3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5,10-11H,1-2H3
LWNWZQJRSFHZRG-UHFFFAOYSA-N
CSID:13397616, http://www.chemspider.com/Chemical-Structure.13397616.html (accessed 03:38, May 23, 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) = 2.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 348.60 (Adapted Stein & Brown method) Melting Pt (deg C): 120.10 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.14E-007 (Modified Grain method) Subcooled liquid VP: 2.76E-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): 668.9 log Kow used: 2.32 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9787e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.025E-010 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) : 0.8551 Biowin2 (Non-Linear Model) : 0.9700 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6994 (weeks-months) Biowin4 (Primary Survey Model) : 3.6168 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4801 Biowin6 (MITI Non-Linear Model): 0.4362 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2765 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): 0.000368 Pa (2.76E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00815 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.227 Mackay model : 0.395 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 57.3840 E-12 cm3/molecule-sec Half-Life = 0.186 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.237 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.311 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 961.7 Log Koc: 2.983 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 = 1.087 (BCF = 12.23) log Kow used: 2.32 (estimated) Volatilization from Water: Henry LC: 1.03E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.357E+006 hours (3.066E+005 days) Half-Life from Model Lake : 8.026E+007 hours (3.344E+006 days) Removal In Wastewater Treatment: Total removal: 2.68 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.58 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 0.00117 4.47 1000 Water 18.1 900 1000 Soil 81.8 1.8e+003 1000 Sediment 0.109 8.1e+003 0 Persistence Time: 1.57e+003 hr
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