Try beta.chemspider
- Double-bond stereo
{4-[(2E)-3-(2-Bromophenyl)-2-propenoyl]-2-methoxyphenoxy}acetic acid
COc1cc(ccc1OCC(=O)O)C(=O)/C=C/c2ccccc2Br
InChI=1S/C18H15BrO5/c1-23-17-10-13(7-9-16(17)24-11-18(21)22)15(20)8-6-12-4-2-3-5-14(12)19/h2-10H,11H2,1H3,(H,21,22)/b8-6+
GKQVROBZISOQGR-SOFGYWHQSA-N
CSID:4712206, http://www.chemspider.com/Chemical-Structure.4712206.html (accessed 09:25, May 15, 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) = 3.45 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 492.15 (Adapted Stein & Brown method) Melting Pt (deg C): 208.93 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.85E-010 (Modified Grain method) Subcooled liquid VP: 4.33E-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): 9.812 log Kow used: 3.45 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 16.379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Vinyl/Allyl Ketones-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.70E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.544E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.45 (KowWin est) Log Kaw used: -12.158 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.608 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7943 Biowin2 (Non-Linear Model) : 0.6135 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4245 (weeks-months) Biowin4 (Primary Survey Model) : 3.6474 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5241 Biowin6 (MITI Non-Linear Model): 0.2132 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1184 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): 5.77E-006 Pa (4.33E-008 mm Hg) Log Koa (Koawin est ): 15.608 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.52 Octanol/air (Koa) model: 995 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.949 Mackay model : 0.977 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.4733 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 46.1333 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.952 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.782 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): 0.963 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 286.4 Log Koc: 2.457 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 = 0.500 (BCF = 3.162) log Kow used: 3.45 (estimated) Volatilization from Water: Henry LC: 1.7E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.812E+010 hours (2.838E+009 days) Half-Life from Model Lake : 7.431E+011 hours (3.096E+010 days) Removal In Wastewater Treatment: Total removal: 11.94 percent Total biodegradation: 0.17 percent Total sludge adsorption: 11.77 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 3.68e-006 4.82 1000 Water 11.7 900 1000 Soil 87.6 1.8e+003 1000 Sediment 0.752 8.1e+003 0 Persistence Time: 1.84e+003 hr
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