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- Double-bond stereo
(2E)-3-{4-[(4-Chlorobenzyl)oxy]phenyl}acrylic acid
c1cc(ccc1COc2ccc(cc2)/C=C/C(=O)O)Cl
InChI=1S/C16H13ClO3/c17-14-6-1-13(2-7-14)11-20-15-8-3-12(4-9-15)5-10-16(18)19/h1-10H,11H2,(H,18,19)/b10-5+
IRCGUVJWCKSXHE-BJMVGYQFSA-N
CSID:4718699, http://www.chemspider.com/Chemical-Structure.4718699.html (accessed 19:31, 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) = 4.50 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 422.22 (Adapted Stein & Brown method) Melting Pt (deg C): 162.79 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.15E-008 (Modified Grain method) Subcooled liquid VP: 2.38E-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): 5.049 log Kow used: 4.50 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.59097 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.58E-011 atm-m3/mole Group Method: 1.81E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.885E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.50 (KowWin est) Log Kaw used: -8.728 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.228 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6323 Biowin2 (Non-Linear Model) : 0.4464 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6610 (weeks-months) Biowin4 (Primary Survey Model) : 3.7285 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2582 Biowin6 (MITI Non-Linear Model): 0.0643 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1192 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): 0.000317 Pa (2.38E-006 mm Hg) Log Koa (Koawin est ): 13.228 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00945 Octanol/air (Koa) model: 4.15 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.255 Mackay model : 0.431 Octanol/air (Koa) model: 0.997 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 47.8456 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 50.5056 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.683 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.541 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): 0.343 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2239 Log Koc: 3.350 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: 4.50 (estimated) Volatilization from Water: Henry LC: 1.81E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5.496E+007 hours (2.29E+006 days) Half-Life from Model Lake : 5.996E+008 hours (2.498E+007 days) Removal In Wastewater Treatment: Total removal: 56.03 percent Total biodegradation: 0.52 percent Total sludge adsorption: 55.51 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 0.000177 4.45 1000 Water 10 900 1000 Soil 82.5 1.8e+003 1000 Sediment 7.51 8.1e+003 0 Persistence Time: 1.99e+003 hr
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