Try beta.chemspider
- Double-bond stereo
(2E)-3-[4-(Carboxymethoxy)-3-methoxyphenyl]acrylic acid
COc1cc(ccc1OCC(=O)O)/C=C/C(=O)O
InChI=1S/C12H12O6/c1-17-10-6-8(3-5-11(13)14)2-4-9(10)18-7-12(15)16/h2-6H,7H2,1H3,(H,13,14)(H,15,16)/b5-3+
RHRIRYSPYQSUMQ-HWKANZROSA-N
CSID:4647561, http://www.chemspider.com/Chemical-Structure.4647561.html (accessed 05:31, Jun 13, 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) = 0.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.46 (Adapted Stein & Brown method) Melting Pt (deg C): 177.78 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.13E-008 (Modified Grain method) Subcooled liquid VP: 1.98E-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): 2.686e+004 log Kow used: 0.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3002.1 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 : 2.38E-015 atm-m3/mole Group Method: 2.34E-014 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.339E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.38 (KowWin est) Log Kaw used: -13.012 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.392 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0367 Biowin2 (Non-Linear Model) : 0.9946 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2548 (days-weeks ) Biowin4 (Primary Survey Model) : 4.4092 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8014 Biowin6 (MITI Non-Linear Model): 0.7360 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0787 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): 0.000264 Pa (1.98E-006 mm Hg) Log Koa (Koawin est ): 13.392 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0114 Octanol/air (Koa) model: 6.05 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.291 Mackay model : 0.476 Octanol/air (Koa) model: 0.998 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 43.3706 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 46.0306 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 2.959 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 2.788 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): 0.384 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 131.4 Log Koc: 2.118 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: 0.38 (estimated) Volatilization from Water: Henry LC: 2.38E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.907E+011 hours (1.628E+010 days) Half-Life from Model Lake : 4.262E+012 hours (1.776E+011 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 1.28e-007 4.83 1000 Water 33.5 208 1000 Soil 66.4 416 1000 Sediment 0.0592 1.87e+003 0 Persistence Time: 391 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight