Try beta.chemspider
[3-(Butoxycarbonyl)phenyl]boronic acid
O=C(OCCCC)c1cc(B(O)O)ccc1
InChI=1S/C11H15BO4/c1-2-3-7-16-11(13)9-5-4-6-10(8-9)12(14)15/h4-6,8,14-15H,2-3,7H2,1H3
GXRBUIKBJAGBSJ-UHFFFAOYSA-N
CSID:9358723, http://www.chemspider.com/Chemical-Structure.9358723.html (accessed 11:36, Jun 10, 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) = 3.00 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): 91.76 log Kow used: 3.00 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.3901e+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]: 1.786E-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) : 0.9244 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1470 (weeks ) Biowin4 (Primary Survey Model) : 4.0254 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5768 Biowin6 (MITI Non-Linear Model): 0.5866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3069 Ready Biodegradability Prediction: YES 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 = 5.4776 E-12 cm3/molecule-sec Half-Life = 1.953 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 23.432 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 : 2402 Log Koc: 3.381 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.611 (BCF = 40.85) log Kow used: 3.00 (estimated) Volatilization from Water: Henry LC: 1.79E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.884E+007 hours (2.035E+006 days) Half-Life from Model Lake : 5.328E+008 hours (2.22E+007 days) Removal In Wastewater Treatment: Total removal: 5.69 percent Total biodegradation: 0.12 percent Total sludge adsorption: 5.57 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 0.00357 46.9 1000 Water 16.9 360 1000 Soil 82.8 720 1000 Sediment 0.282 3.24e+003 0 Persistence Time: 774 hr
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