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- Double-bond stereo
2-[(1E)-1-Hexen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
O1B(OC(C)(C)C1(C)C)/C=C/CCCC
InChI=1S/C12H23BO2/c1-6-7-8-9-10-13-14-11(2,3)12(4,5)15-13/h9-10H,6-8H2,1-5H3/b10-9+
PAOJMGKYYPHNDO-MDZDMXLPSA-N
CSID:9281752, http://www.chemspider.com/Chemical-Structure.9281752.html (accessed 10:08, Apr 23, 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) = 3.23 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 238.05 (Adapted Stein & Brown method) Melting Pt (deg C): 35.92 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0616 (Modified Grain method) Subcooled liquid VP: 0.0772 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): 67.93 log Kow used: 3.23 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1046.1 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]: 2.507E-004 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) : 0.3881 Biowin2 (Non-Linear Model) : 0.1711 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6089 (weeks-months) Biowin4 (Primary Survey Model) : 3.5068 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3849 Biowin6 (MITI Non-Linear Model): 0.2142 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6170 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): 10.3 Pa (0.0772 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.91E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.05E-005 Mackay model : 2.33E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 62.1820 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 69.7820 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.064 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.839 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1.69E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.934E+004 Log Koc: 4.286 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 = 1.786 (BCF = 61.03) log Kow used: 3.23 (estimated) Volatilization from Water: Henry LC: 0.000251 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 4.864 hours Half-Life from Model Lake : 174.6 hours (7.276 days) Removal In Wastewater Treatment: Total removal: 17.62 percent Total biodegradation: 0.13 percent Total sludge adsorption: 7.62 percent Total to Air: 9.87 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.323 3.8 1000 Water 13.5 900 1000 Soil 85.7 1.8e+003 1000 Sediment 0.519 8.1e+003 0 Persistence Time: 841 hr
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