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- Double-bond stereo
Ethyl (2E)-3-(4'-bromo-4-biphenylyl)acrylate
Brc2ccc(c1ccc(\C=C\C(=O)OCC)cc1)cc2
InChI=1S/C17H15BrO2/c1-2-20-17(19)12-5-13-3-6-14(7-4-13)15-8-10-16(18)11-9-15/h3-12H,2H2,1H3/b12-5+
IKSZMNAOKDIORP-LFYBBSHMSA-N
CSID:8719859, http://www.chemspider.com/Chemical-Structure.8719859.html (accessed 11:11, May 4, 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) = 5.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.20 (Adapted Stein & Brown method) Melting Pt (deg C): 142.22 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.54E-007 (Modified Grain method) Subcooled liquid VP: 6.95E-006 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): 0.1607 log Kow used: 5.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.22116 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.68E-007 atm-m3/mole Group Method: 3.62E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.231E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.50 (KowWin est) Log Kaw used: -5.163 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.663 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6537 Biowin2 (Non-Linear Model) : 0.6698 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4714 (weeks-months) Biowin4 (Primary Survey Model) : 3.4453 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3652 Biowin6 (MITI Non-Linear Model): 0.1651 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0439 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): 0.000927 Pa (6.95E-006 mm Hg) Log Koa (Koawin est ): 10.663 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00324 Octanol/air (Koa) model: 0.0113 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.206 Octanol/air (Koa) model: 0.475 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.7189 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 27.3789 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 5.192 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 4.688 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): 0.155 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.915E+004 Log Koc: 4.465 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 = 3.537 (BCF = 3440) log Kow used: 5.50 (estimated) Volatilization from Water: Henry LC: 3.62E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.944E+004 hours (1227 days) Half-Life from Model Lake : 3.213E+005 hours (1.339E+004 days) Removal In Wastewater Treatment: Total removal: 88.28 percent Total biodegradation: 0.75 percent Total sludge adsorption: 87.53 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.089 7.44 1000 Water 6.4 900 1000 Soil 52.6 1.8e+003 1000 Sediment 40.9 8.1e+003 0 Persistence Time: 2.22e+003 hr
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