Try beta.chemspider
[2-(2-Furyl)vinyl]boronic acid
B(C=Cc1ccco1)(O)O
InChI=1S/C6H7BO3/c8-7(9)4-3-6-2-1-5-10-6/h1-5,8-9H
RZUUIJWHYBJOOC-UHFFFAOYSA-N
CSID:2559413, http://www.chemspider.com/Chemical-Structure.2559413.html (accessed 06:04, Jun 18, 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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 317.84 (Adapted Stein & Brown method) Melting Pt (deg C): 95.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.65E-006 (Modified Grain method) Subcooled liquid VP: 2.23E-005 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): 2338 log Kow used: 1.83 (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: 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]: 3.610E-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) : 0.6819 Biowin2 (Non-Linear Model) : 0.7408 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8944 (weeks ) Biowin4 (Primary Survey Model) : 3.6487 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3388 Biowin6 (MITI Non-Linear Model): 0.2614 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4027 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): 0.00297 Pa (2.23E-005 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00101 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0352 Mackay model : 0.0747 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 94.7563 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 102.3563 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.355 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.254 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.0549 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1476 Log Koc: 3.169 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 = 0.709 (BCF = 5.117) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 3.61E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.905E+006 hours (7.937E+004 days) Half-Life from Model Lake : 2.078E+007 hours (8.659E+005 days) Removal In Wastewater Treatment: Total removal: 2.12 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.00722 2.46 1000 Water 25 360 1000 Soil 74.9 720 1000 Sediment 0.0748 3.24e+003 0 Persistence Time: 678 hr
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