2-(Carboxymethyl)-3,4,5-trimethoxybenzoic acid
COc1c(OC)c(CC(O)=O)c(cc1OC)C(O)=O
InChI=1S/C12H14O7/c1-17-8-4-7(12(15)16)6(5-9(13)14)10(18-2)11(8)19-3/h4H,5H2,1-3H3,(H,13,14)(H,15,16)
YVURWASCFVXTMI-UHFFFAOYSA-N
CSID:10583467, http://www.chemspider.com/Chemical-Structure.10583467.html (accessed 04:14, Apr 20, 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) = 0.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 433.93 (Adapted Stein & Brown method) Melting Pt (deg C): 181.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.86E-008 (Modified Grain method) Subcooled liquid VP: 1.23E-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): 1.766e+004 log Kow used: 0.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4288 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 : 1.84E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.759E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.48 (KowWin est) Log Kaw used: -14.124 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.604 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3188 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8052 (weeks ) Biowin4 (Primary Survey Model) : 4.0140 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0058 Biowin6 (MITI Non-Linear Model): 0.9110 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3665 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): 0.000164 Pa (1.23E-006 mm Hg) Log Koa (Koawin est ): 14.604 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0183 Octanol/air (Koa) model: 98.6 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.398 Mackay model : 0.594 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 61.9485 E-12 cm3/molecule-sec Half-Life = 0.173 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.072 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.496 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 222.7 Log Koc: 2.348 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: 0.48 (estimated) Volatilization from Water: Henry LC: 1.84E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.231E+012 hours (2.18E+011 days) Half-Life from Model Lake : 5.706E+013 hours (2.378E+012 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 8.04e-009 4.14 1000 Water 37.5 360 1000 Soil 62.5 720 1000 Sediment 0.0705 3.24e+003 0 Persistence Time: 589 hr
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