Try beta.chemspider
{4-[(Benzyloxy)carbonyl]phenyl}boronic acid
B(c1ccc(cc1)C(=O)OCc2ccccc2)(O)O
InChI=1S/C14H13BO4/c16-14(19-10-11-4-2-1-3-5-11)12-6-8-13(9-7-12)15(17)18/h1-9,17-18H,10H2
UXSDJFGNRVVDFM-UHFFFAOYSA-N
CSID:2053673, http://www.chemspider.com/Chemical-Structure.2053673.html (accessed 13:51, Jun 16, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 446.88 (Adapted Stein & Brown method) Melting Pt (deg C): 180.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.79E-011 (Modified Grain method) Subcooled liquid VP: 2.8E-009 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): 37.73 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 24042 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]: 6.064E-013 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) : 0.9279 Biowin2 (Non-Linear Model) : 0.9948 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7955 (weeks ) Biowin4 (Primary Survey Model) : 3.7121 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3123 Biowin6 (MITI Non-Linear Model): 0.1879 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3599 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): 3.73E-007 Pa (2.8E-009 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.04 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.997 Mackay model : 0.998 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.2498 E-12 cm3/molecule-sec Half-Life = 1.475 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 17.704 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.54E+004 Log Koc: 4.188 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec Kb Half-Life at pH 8: 63.443 days Kb Half-Life at pH 7: 1.737 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.792 (BCF = 61.9) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 6.06E-013 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.545E+009 hours (6.438E+007 days) Half-Life from Model Lake : 1.686E+010 hours (7.023E+008 days) Removal In Wastewater Treatment: Total removal: 8.33 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.19 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 0.00409 35.4 1000 Water 16.5 360 1000 Soil 83.1 720 1000 Sediment 0.435 3.24e+003 0 Persistence Time: 779 hr
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