Try beta.chemspider
- Double-bond stereo
2-(2-Bromophenyl)-2-oxoethyl (2E)-3-(4-hydroxy-3-methoxyphenyl)acrylate
COc1cc(ccc1O)/C=C/C(=O)OCC(=O)c2ccccc2Br
InChI=1S/C18H15BrO5/c1-23-17-10-12(6-8-15(17)20)7-9-18(22)24-11-16(21)13-4-2-3-5-14(13)19/h2-10,20H,11H2,1H3/b9-7+
WSRIRCVNFORGTP-VQHVLOKHSA-N
CSID:1772906, http://www.chemspider.com/Chemical-Structure.1772906.html (accessed 00:55, Jul 6, 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) = 3.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 470.27 (Adapted Stein & Brown method) Melting Pt (deg C): 198.71 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.41E-010 (Modified Grain method) Subcooled liquid VP: 2.31E-008 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): 4.062 log Kow used: 3.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 117.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Acrylates Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.57E-015 atm-m3/mole Group Method: 2.18E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.321E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.43 (KowWin est) Log Kaw used: -12.408 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.838 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8797 Biowin2 (Non-Linear Model) : 0.9282 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3146 (weeks-months) Biowin4 (Primary Survey Model) : 3.4533 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5557 Biowin6 (MITI Non-Linear Model): 0.3039 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0061 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): 3.08E-006 Pa (2.31E-008 mm Hg) Log Koa (Koawin est ): 15.838 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.974 Octanol/air (Koa) model: 1.69E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.972 Mackay model : 0.987 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 50.0525 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 52.7125 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.435 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] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3486 Log Koc: 3.542 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.873E-001 L/mol-sec Kb Half-Life at pH 8: 42.833 days Kb Half-Life at pH 7: 1.173 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.103 (BCF = 12.68) log Kow used: 3.43 (estimated) Volatilization from Water: Henry LC: 9.57E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.21E+011 hours (5.042E+009 days) Half-Life from Model Lake : 1.32E+012 hours (5.5E+010 days) Removal In Wastewater Treatment: Total removal: 11.53 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.36 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 3.67e-006 4.29 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.72 8.1e+003 0 Persistence Time: 1.83e+003 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight