- Double-bond stereo
Ethyl (2E)-3-[4-(bromomethyl)phenyl]acrylate
CCOC(=O)/C=C/c1ccc(cc1)CBr
InChI=1S/C12H13BrO2/c1-2-15-12(14)8-7-10-3-5-11(9-13)6-4-10/h3-8H,2,9H2,1H3/b8-7+
ZIRVAUOPXCOSFU-BQYQJAHWSA-N
CSID:14280028, http://www.chemspider.com/Chemical-Structure.14280028.html (accessed 15:02, 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) = 3.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 321.88 (Adapted Stein & Brown method) Melting Pt (deg C): 81.06 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000177 (Modified Grain method) Subcooled liquid VP: 0.000606 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): 11.85 log Kow used: 3.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.748 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Benzyl Halides Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.99E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.290E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.74 (KowWin est) Log Kaw used: -4.544 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.284 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7474 Biowin2 (Non-Linear Model) : 0.2356 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7736 (weeks ) Biowin4 (Primary Survey Model) : 3.7238 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3913 Biowin6 (MITI Non-Linear Model): 0.0764 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7773 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): 0.0808 Pa (0.000606 mm Hg) Log Koa (Koawin est ): 8.284 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.71E-005 Octanol/air (Koa) model: 4.72E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00134 Mackay model : 0.00296 Octanol/air (Koa) model: 0.00376 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.5538 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 26.2138 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.449 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.00215 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1491 Log Koc: 3.174 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.133E-002 L/mol-sec Kb Half-Life at pH 8: 1.939 years Kb Half-Life at pH 7: 19.386 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.179 (BCF = 151) log Kow used: 3.74 (estimated) Volatilization from Water: Henry LC: 6.99E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1376 hours (57.32 days) Half-Life from Model Lake : 1.515E+004 hours (631.1 days) Removal In Wastewater Treatment: Total removal: 19.77 percent Total biodegradation: 0.24 percent Total sludge adsorption: 19.50 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.665 7.7 1000 Water 23.8 360 1000 Soil 73.8 720 1000 Sediment 1.73 3.24e+003 0 Persistence Time: 482 hr
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