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4,4,5,5-Tetramethyl-2-{4-[(3-methyl-2-buten-1-yl)oxy]phenyl}-1,3,2-dioxaborolane
O1B(OC(C)(C)C1(C)C)c2ccc(OC\C=C(/C)C)cc2
InChI=1S/C17H25BO3/c1-13(2)11-12-19-15-9-7-14(8-10-15)18-20-16(3,4)17(5,6)21-18/h7-11H,12H2,1-6H3
QLPZNVKEFIHNIY-UHFFFAOYSA-N
CSID:7993145, http://www.chemspider.com/Chemical-Structure.7993145.html (accessed 03:20, 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) = 4.09 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 342.82 (Adapted Stein & Brown method) Melting Pt (deg C): 107.70 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.02E-005 (Modified Grain method) Subcooled liquid VP: 0.000195 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): 4.615 log Kow used: 4.09 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 48.323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.482E-006 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) : 0.3744 Biowin2 (Non-Linear Model) : 0.0926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.0799 (months ) Biowin4 (Primary Survey Model) : 3.2022 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2762 Biowin6 (MITI Non-Linear Model): 0.0680 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.5610 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): 0.026 Pa (0.000195 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000115 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00415 Mackay model : 0.00915 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 116.2774 E-12 cm3/molecule-sec Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.104 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec Half-Life = 0.027 Days (at 7E11 mol/cm3) Half-Life = 38.378 Min Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00665 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.393E+005 Log Koc: 5.144 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 = 2.450 (BCF = 281.7) log Kow used: 4.09 (estimated) Volatilization from Water: Henry LC: 2.48E-006 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 402.3 hours (16.76 days) Half-Life from Model Lake : 4531 hours (188.8 days) Removal In Wastewater Treatment: Total removal: 34.41 percent Total biodegradation: 0.35 percent Total sludge adsorption: 33.97 percent Total to Air: 0.09 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0144 0.496 1000 Water 13.1 1.44e+003 1000 Soil 82 2.88e+003 1000 Sediment 4.9 1.3e+004 0 Persistence Time: 1.67e+003 hr
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