(8-Methyl-5-quinolinyl)boronic acid
B(c1ccc(c2c1cccn2)C)(O)O
InChI=1S/C10H10BNO2/c1-7-4-5-9(11(13)14)8-3-2-6-12-10(7)8/h2-6,13-14H,1H3
IFARJKOFXMGAPR-UHFFFAOYSA-N
CSID:3902383, http://www.chemspider.com/Chemical-Structure.3902383.html (accessed 23:00, Mar 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) = 2.39 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 401.29 (Adapted Stein & Brown method) Melting Pt (deg C): 159.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.97E-009 (Modified Grain method) Subcooled liquid VP: 7.12E-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): 462.9 log Kow used: 2.39 (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]: 1.579E-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) : 0.7132 Biowin2 (Non-Linear Model) : 0.7171 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7111 (weeks-months) Biowin4 (Primary Survey Model) : 3.5094 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2383 Biowin6 (MITI Non-Linear Model): 0.1229 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0128 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): 9.49E-006 Pa (7.12E-008 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.316 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.919 Mackay model : 0.962 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.1674 E-12 cm3/molecule-sec Half-Life = 0.505 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.064 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.941 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.532E+004 Log Koc: 4.185 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 = 1.140 (BCF = 13.81) log Kow used: 2.39 (estimated) Volatilization from Water: Henry LC: 1.58E-012 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 5.071E+008 hours (2.113E+007 days) Half-Life from Model Lake : 5.532E+009 hours (2.305E+008 days) Removal In Wastewater Treatment: Total removal: 2.82 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.72 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 0.000203 12.1 1000 Water 17.2 900 1000 Soil 82.7 1.8e+003 1000 Sediment 0.116 8.1e+003 0 Persistence Time: 1.6e+003 hr
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