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(4-Methoxyphenyl)boronic acid
B(c1ccc(cc1)OC)(O)O
InChI=1S/C7H9BO3/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
VOAAEKKFGLPLLU-UHFFFAOYSA-N
CSID:174258, http://www.chemspider.com/Chemical-Structure.174258.html (accessed 08:47, Nov 28, 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) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.73 (Adapted Stein & Brown method) Melting Pt (deg C): 108.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-007 (Modified Grain method) Subcooled liquid VP: 6.2E-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): 2273 log Kow used: 1.77 (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]: 8.172E-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) : 0.8071 Biowin2 (Non-Linear Model) : 0.9569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8052 (weeks ) Biowin4 (Primary Survey Model) : 3.7056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4886 Biowin6 (MITI Non-Linear Model): 0.4904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5528 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): 0.000827 Pa (6.2E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00363 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.225 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6136 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 581.7 Log Koc: 2.765 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 = 0.666 (BCF = 4.633) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 8.17E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.832E+006 hours (3.68E+005 days) Half-Life from Model Lake : 9.635E+007 hours (4.014E+006 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00186 11.4 1000 Water 25.6 360 1000 Soil 74.3 720 1000 Sediment 0.0727 3.24e+003 0 Persistence Time: 682 hr Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.73 (Adapted Stein & Brown method) Melting Pt (deg C): 108.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.29E-007 (Modified Grain method) Subcooled liquid VP: 6.2E-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): 2273 log Kow used: 1.77 (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]: 8.172E-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) : 0.8071 Biowin2 (Non-Linear Model) : 0.9569 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8052 (weeks ) Biowin4 (Primary Survey Model) : 3.7056 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4886 Biowin6 (MITI Non-Linear Model): 0.4904 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5528 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): 0.000827 Pa (6.2E-006 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00363 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.116 Mackay model : 0.225 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 22.6136 E-12 cm3/molecule-sec Half-Life = 0.473 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.676 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.17 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 581.7 Log Koc: 2.765 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 = 0.666 (BCF = 4.633) log Kow used: 1.77 (estimated) Volatilization from Water: Henry LC: 8.17E-011 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 8.832E+006 hours (3.68E+005 days) Half-Life from Model Lake : 9.635E+007 hours (4.014E+006 days) Removal In Wastewater Treatment: Total removal: 2.08 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.99 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 0.00186 11.4 1000 Water 25.6 360 1000 Soil 74.3 720 1000 Sediment 0.0727 3.24e+003 0 Persistence Time: 682 hr
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