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- Double-bond stereo
Ethyl (2E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)acrylate
B1(OC(C(O1)(C)C)(C)C)/C=C/C(=O)OCC
InChI=1S/C11H19BO4/c1-6-14-9(13)7-8-12-15-10(2,3)11(4,5)16-12/h7-8H,6H2,1-5H3/b8-7+
ZXDDITJXZPTHFE-BQYQJAHWSA-N
CSID:19155731, http://www.chemspider.com/Chemical-Structure.19155731.html (accessed 22:15, Apr 25, 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) = 1.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.07 (Adapted Stein & Brown method) Melting Pt (deg C): 57.88 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00784 (Modified Grain method) Subcooled liquid VP: 0.0158 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): 2501 log Kow used: 1.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 50251 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.325E-007 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) : 0.4462 Biowin2 (Non-Linear Model) : 0.6062 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4155 (weeks-months) Biowin4 (Primary Survey Model) : 3.4436 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5824 Biowin6 (MITI Non-Linear Model): 0.4568 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1794 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): 2.11 Pa (0.0158 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.42E-006 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.14E-005 Mackay model : 0.000114 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.3057 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 25.9657 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.943 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 8.27E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1538 Log Koc: 3.187 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.440E-002 L/mol-sec Kb Half-Life at pH 8: 328.762 days Kb Half-Life at pH 7: 9.001 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.297 (BCF = 1.983) log Kow used: 1.30 (estimated) Volatilization from Water: Henry LC: 9.33E-007 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 945.6 hours (39.4 days) Half-Life from Model Lake : 1.044E+004 hours (435.1 days) Removal In Wastewater Treatment: Total removal: 1.98 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.738 10.6 1000 Water 44.9 900 1000 Soil 54.3 1.8e+003 1000 Sediment 0.103 8.1e+003 0 Persistence Time: 642 hr
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