Try beta.chemspider
[4-(3-Ethoxy-3-oxopropyl)phenyl]boronic acid
B(c1ccc(cc1)CCC(=O)OCC)(O)O
InChI=1S/C11H15BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-4,6-7,14-15H,2,5,8H2,1H3
PRCOGZNDLWXGHB-UHFFFAOYSA-N
CSID:3076835, http://www.chemspider.com/Chemical-Structure.3076835.html (accessed 06:26, May 29, 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) = 2.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 397.54 (Adapted Stein & Brown method) Melting Pt (deg C): 145.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.61E-009 (Modified Grain method) Subcooled liquid VP: 9.27E-008 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): 146.6 log Kow used: 2.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0428e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.118E-011 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) : 0.8707 Biowin2 (Non-Linear Model) : 0.9891 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7738 (weeks ) Biowin4 (Primary Survey Model) : 3.6878 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4717 Biowin6 (MITI Non-Linear Model): 0.4491 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4768 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): 1.24E-005 Pa (9.27E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.243 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.898 Mackay model : 0.951 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 8.2917 E-12 cm3/molecule-sec Half-Life = 1.290 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 15.480 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2353 Log Koc: 3.372 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.043E-002 L/mol-sec Kb Half-Life at pH 8: 99.743 days Kb Half-Life at pH 7: 2.731 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.428 (BCF = 26.77) log Kow used: 2.76 (estimated) Volatilization from Water: Henry LC: 1.12E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 7.803E+007 hours (3.251E+006 days) Half-Life from Model Lake : 8.513E+008 hours (3.547E+007 days) Removal In Wastewater Treatment: Total removal: 4.10 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.99 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 0.00226 31 1000 Water 17.5 360 1000 Soil 82.3 720 1000 Sediment 0.19 3.24e+003 0 Persistence Time: 766 hr
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