Try beta.chemspider
Allylboronic acid
C=CCB(O)O
InChI=1S/C3H7BO2/c1-2-3-4(5)6/h2,5-6H,1,3H2
QGLVEAGMVUQOJP-UHFFFAOYSA-N
CSID:9183003, http://www.chemspider.com/Chemical-Structure.9183003.html (accessed 10:35, Apr 26, 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) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.65 (Adapted Stein & Brown method) Melting Pt (deg C): 44.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00238 (Modified Grain method) Subcooled liquid VP: 0.00355 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): 9453 log Kow used: 1.32 (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]: 2.846E-008 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) : 0.7067 Biowin2 (Non-Linear Model) : 0.8568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0093 (weeks ) Biowin4 (Primary Survey Model) : 3.7238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5246 Biowin6 (MITI Non-Linear Model): 0.6367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6415 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): 0.473 Pa (0.00355 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000229 Mackay model : 0.000507 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9810 E-12 cm3/molecule-sec Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.587 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000368 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 0.318 (BCF = 2.08) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 2.85E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.907E+004 hours (794.6 days) Half-Life from Model Lake : 2.081E+005 hours (8671 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.345 6.55 1000 Water 35.3 360 1000 Soil 64.3 720 1000 Sediment 0.0774 3.24e+003 0 Persistence Time: 488 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.32 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 240.65 (Adapted Stein & Brown method) Melting Pt (deg C): 44.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00238 (Modified Grain method) Subcooled liquid VP: 0.00355 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): 9453 log Kow used: 1.32 (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]: 2.846E-008 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) : 0.7067 Biowin2 (Non-Linear Model) : 0.8568 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0093 (weeks ) Biowin4 (Primary Survey Model) : 3.7238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5246 Biowin6 (MITI Non-Linear Model): 0.6367 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6415 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): 0.473 Pa (0.00355 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000229 Mackay model : 0.000507 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 27.9810 E-12 cm3/molecule-sec Half-Life = 0.382 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.587 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000368 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 124.9 Log Koc: 2.096 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 = 0.318 (BCF = 2.08) log Kow used: 1.32 (estimated) Volatilization from Water: Henry LC: 2.85E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 1.907E+004 hours (794.6 days) Half-Life from Model Lake : 2.081E+005 hours (8671 days) Removal In Wastewater Treatment: Total removal: 1.93 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 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 0.345 6.55 1000 Water 35.3 360 1000 Soil 64.3 720 1000 Sediment 0.0774 3.24e+003 0 Persistence Time: 488 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight