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Dimethyl 2-acetamidoterephthalate
CC(=O)Nc1cc(ccc1C(=O)OC)C(=O)OC
InChI=1S/C12H13NO5/c1-7(14)13-10-6-8(11(15)17-2)4-5-9(10)12(16)18-3/h4-6H,1-3H3,(H,13,14)
RBUKAETXQLGLGD-UHFFFAOYSA-N
CSID:198413, http://www.chemspider.com/Chemical-Structure.198413.html (accessed 02:56, May 28, 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) = 1.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 387.92 (Adapted Stein & Brown method) Melting Pt (deg C): 132.46 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.36E-006 (Modified Grain method) Subcooled liquid VP: 1.63E-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): 1083 log Kow used: 1.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 31008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.56E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.151E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.56 (KowWin est) Log Kaw used: -10.980 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.540 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1864 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8702 (weeks ) Biowin4 (Primary Survey Model) : 4.1486 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8047 Biowin6 (MITI Non-Linear Model): 0.8130 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0869 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): 0.00217 Pa (1.63E-005 mm Hg) Log Koa (Koawin est ): 12.540 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00138 Octanol/air (Koa) model: 0.851 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0475 Mackay model : 0.0994 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4195 E-12 cm3/molecule-sec Half-Life = 7.535 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 90.420 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0735 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.035E-001 L/mol-sec Kb Half-Life at pH 8: 26.433 days Kb Half-Life at pH 7: 264.327 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.501 (BCF = 3.173) log Kow used: 1.56 (estimated) Volatilization from Water: Henry LC: 2.56E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.625E+009 hours (1.51E+008 days) Half-Life from Model Lake : 3.955E+010 hours (1.648E+009 days) Removal In Wastewater Treatment: Total removal: 1.99 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.90 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 5.61e-006 181 1000 Water 28.3 360 1000 Soil 71.6 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 659 hr
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