1-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanone
B1(OC(C(O1)(C)C)(C)C)c2ccc(cc2)C(=O)C
InChI=1S/C14H19BO3/c1-10(16)11-6-8-12(9-7-11)15-17-13(2,3)14(4,5)18-15/h6-9H,1-5H3
BATKIZWNRQGSKE-UHFFFAOYSA-N
CSID:2041337, http://www.chemspider.com/Chemical-Structure.2041337.html (accessed 23:47, Apr 19, 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) = 1.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 315.86 (Adapted Stein & Brown method) Melting Pt (deg C): 93.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000181 (Modified Grain method) Subcooled liquid VP: 0.000837 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): 610.7 log Kow used: 1.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 10128 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]: 9.598E-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) : 0.2693 Biowin2 (Non-Linear Model) : 0.0123 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2086 (months ) Biowin4 (Primary Survey Model) : 3.1636 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2678 Biowin6 (MITI Non-Linear Model): 0.0855 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.0038 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): 0.112 Pa (0.000837 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.69E-005 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00097 Mackay model : 0.00215 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.7835 E-12 cm3/molecule-sec Half-Life = 2.827 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 33.924 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5633 Log Koc: 3.751 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 = -0.089 (BCF = 0.8153) log Kow used: 1.88 (estimated) Volatilization from Water: Henry LC: 9.6E-008 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 9571 hours (398.8 days) Half-Life from Model Lake : 1.045E+005 hours (4356 days) Removal In Wastewater Treatment: Total removal: 2.15 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.05 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.536 67.8 1000 Water 28.3 1.44e+003 1000 Soil 71.1 2.88e+003 1000 Sediment 0.0977 1.3e+004 0 Persistence Time: 1.43e+003 hr
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