Try beta.chemspider
- Double-bond stereo
(2E)-3-(4-Acetoxy-3-methoxyphenyl)acrylic acid
CC(=O)Oc1ccc(cc1OC)/C=C/C(=O)O
InChI=1S/C12H12O5/c1-8(13)17-10-5-3-9(4-6-12(14)15)7-11(10)16-2/h3-7H,1-2H3,(H,14,15)/b6-4+
IHKNVZISLLDMOR-GQCTYLIASA-N
CSID:4510830, http://www.chemspider.com/Chemical-Structure.4510830.html (accessed 01:42, Jul 8, 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) = 1.75 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 368.75 (Adapted Stein & Brown method) Melting Pt (deg C): 132.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.98E-006 (Modified Grain method) Subcooled liquid VP: 4.72E-005 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): 2246 log Kow used: 1.75 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 727.28 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.20E-012 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.508E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.75 (KowWin est) Log Kaw used: -9.425 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.175 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0139 Biowin2 (Non-Linear Model) : 0.9987 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1238 (weeks ) Biowin4 (Primary Survey Model) : 4.1986 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7673 Biowin6 (MITI Non-Linear Model): 0.7438 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7802 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00629 Pa (4.72E-005 mm Hg) Log Koa (Koawin est ): 11.175 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000477 Octanol/air (Koa) model: 0.0367 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0169 Mackay model : 0.0367 Octanol/air (Koa) model: 0.746 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.9815 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 38.6415 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.567 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.322 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): 0.0268 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 15.37 Log Koc: 1.187 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.692E+000 L/mol-sec Kb Half-Life at pH 8: 4.741 days Kb Half-Life at pH 7: 47.411 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 1.75 (estimated) Volatilization from Water: Henry LC: 9.2E-012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9.781E+007 hours (4.076E+006 days) Half-Life from Model Lake : 1.067E+009 hours (4.446E+007 days) Removal In Wastewater Treatment: Total removal: 2.07 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.98 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 0.000188 5.61 1000 Water 25.8 360 1000 Soil 74.1 720 1000 Sediment 0.0722 3.24e+003 0 Persistence Time: 681 hr
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