Try beta.chemspider
(1-Phenylvinyl)boronic acid
B(C(=C)c1ccccc1)(O)O
InChI=1S/C8H9BO2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6,10-11H,1H2
YJCPVMYUISTDKG-UHFFFAOYSA-N
CSID:4183365, http://www.chemspider.com/Chemical-Structure.4183365.html (accessed 02:40, Jul 2, 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) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.95 (Adapted Stein & Brown method) Melting Pt (deg C): 102.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-006 (Modified Grain method) Subcooled liquid VP: 8.58E-006 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): 470.8 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6234e+005 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]: 6.203E-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) : 0.8052 Biowin2 (Non-Linear Model) : 0.9374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8942 (weeks ) Biowin4 (Primary Survey Model) : 3.6391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3254 Biowin6 (MITI Non-Linear Model): 0.2519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4301 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): 0.00114 Pa (8.58E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00262 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0865 Mackay model : 0.173 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5132 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.399 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2492 Log Koc: 3.397 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 = 1.298 (BCF = 19.87) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 6.2E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.148E+006 hours (4.784E+004 days) Half-Life from Model Lake : 1.253E+007 hours (5.219E+005 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.0119 3.51 1000 Water 18.5 360 1000 Soil 81.4 720 1000 Sediment 0.151 3.24e+003 0 Persistence Time: 742 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 331.95 (Adapted Stein & Brown method) Melting Pt (deg C): 102.69 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.5E-006 (Modified Grain method) Subcooled liquid VP: 8.58E-006 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): 470.8 log Kow used: 2.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.6234e+005 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]: 6.203E-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) : 0.8052 Biowin2 (Non-Linear Model) : 0.9374 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8942 (weeks ) Biowin4 (Primary Survey Model) : 3.6391 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3254 Biowin6 (MITI Non-Linear Model): 0.2519 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4301 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): 0.00114 Pa (8.58E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00262 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0865 Mackay model : 0.173 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 53.5132 E-12 cm3/molecule-sec Half-Life = 0.200 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.399 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.13 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2492 Log Koc: 3.397 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 = 1.298 (BCF = 19.87) log Kow used: 2.60 (estimated) Volatilization from Water: Henry LC: 6.2E-010 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.148E+006 hours (4.784E+004 days) Half-Life from Model Lake : 1.253E+007 hours (5.219E+005 days) Removal In Wastewater Treatment: Total removal: 3.41 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.31 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 0.0119 3.51 1000 Water 18.5 360 1000 Soil 81.4 720 1000 Sediment 0.151 3.24e+003 0 Persistence Time: 742 hr
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