Try beta.chemspider
3-(2-Chloro-3,4-dimethoxyphenyl)acrylic acid
COc1ccc(c(c1OC)Cl)C=CC(=O)O
InChI=1S/C11H11ClO4/c1-15-8-5-3-7(4-6-9(13)14)10(12)11(8)16-2/h3-6H,1-2H3,(H,13,14)
JIPTVEJKXDVECY-UHFFFAOYSA-N
CSID:2055342, http://www.chemspider.com/Chemical-Structure.2055342.html (accessed 07:12, Aug 7, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 361.72 (Adapted Stein & Brown method) Melting Pt (deg C): 131.77 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.91E-006 (Modified Grain method) Subcooled liquid VP: 6.95E-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): 622 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 63.636 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 : 3.35E-011 atm-m3/mole Group Method: 1.14E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.034E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.36 (KowWin est) Log Kaw used: -8.863 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.223 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7861 Biowin2 (Non-Linear Model) : 0.9363 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7047 (weeks-months) Biowin4 (Primary Survey Model) : 3.8721 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5977 Biowin6 (MITI Non-Linear Model): 0.3583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4796 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): 0.00927 Pa (6.95E-005 mm Hg) Log Koa (Koawin est ): 11.223 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000324 Octanol/air (Koa) model: 0.041 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0116 Mackay model : 0.0252 Octanol/air (Koa) model: 0.766 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 34.2213 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 36.8813 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 3.751 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 3.480 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): 0.0184 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 42.16 Log Koc: 1.625 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: 2.36 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 8E+005 hours (3.333E+004 days) Half-Life from Model Lake : 8.728E+006 hours (3.637E+005 days) Removal In Wastewater Treatment: Total removal: 2.76 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.66 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 0.00955 5.83 1000 Water 17.8 900 1000 Soil 82.1 1.8e+003 1000 Sediment 0.114 8.1e+003 0 Persistence Time: 1.55e+003 hr
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