Try beta.chemspider
- Double-bond stereo
{4-[(1E)-3-Ethoxy-3-oxo-1-propen-1-yl]phenyl}boronic acid
B(c1ccc(cc1)/C=C/C(=O)OCC)(O)O
InChI=1S/C11H13BO4/c1-2-16-11(13)8-5-9-3-6-10(7-4-9)12(14)15/h3-8,14-15H,2H2,1H3/b8-5+
OVNZUEJWYIMMSW-VMPITWQZSA-N
CSID:4758275, http://www.chemspider.com/Chemical-Structure.4758275.html (accessed 07:09, 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) = 2.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.11 (Adapted Stein & Brown method) Melting Pt (deg C): 152.17 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.65E-009 (Modified Grain method) Subcooled liquid VP: 7.21E-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): 229.4 log Kow used: 2.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.286e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.606E-012 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) : 0.8170 Biowin2 (Non-Linear Model) : 0.9814 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8531 (weeks ) Biowin4 (Primary Survey Model) : 3.7592 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4963 Biowin6 (MITI Non-Linear Model): 0.4028 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4256 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): 9.61E-006 Pa (7.21E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.312 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.961 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5148 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.1748 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.904 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] Fraction sorbed to airborne particulates (phi): 0.94 (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 : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.262 (BCF = 18.28) log Kow used: 2.55 (estimated) Volatilization from Water: Henry LC: 4.61E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.885E+008 hours (7.856E+006 days) Half-Life from Model Lake : 2.057E+009 hours (8.57E+007 days) Removal In Wastewater Treatment: Total removal: 3.25 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.14 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 0.00121 7.7 1000 Water 18.4 360 1000 Soil 81.4 720 1000 Sediment 0.139 3.24e+003 0 Persistence Time: 755 hr
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