Try beta.chemspider
2-Acetamido-3-(3,4-diacetoxyphenyl)acrylic acid
CC(=O)NC(=Cc1ccc(c(c1)OC(=O)C)OC(=O)C)C(=O)O
InChI=1S/C15H15NO7/c1-8(17)16-12(15(20)21)6-11-4-5-13(22-9(2)18)14(7-11)23-10(3)19/h4-7H,1-3H3,(H,16,17)(H,20,21)
AAJVHBSGWUAGPJ-UHFFFAOYSA-N
CSID:714450, http://www.chemspider.com/Chemical-Structure.714450.html (accessed 23:36, May 9, 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) = 0.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 493.98 (Adapted Stein & Brown method) Melting Pt (deg C): 209.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.32E-010 (Modified Grain method) Subcooled liquid VP: 3.9E-008 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): 1596 log Kow used: 0.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 88077 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.60E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.144E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.89 (KowWin est) Log Kaw used: -14.973 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.863 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2258 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0800 (weeks ) Biowin4 (Primary Survey Model) : 4.4331 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7836 Biowin6 (MITI Non-Linear Model): 0.6480 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2002 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): 5.2E-006 Pa (3.9E-008 mm Hg) Log Koa (Koawin est ): 15.863 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.577 Octanol/air (Koa) model: 1.79E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.954 Mackay model : 0.979 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 25.8440 E-12 cm3/molecule-sec Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.966 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec Half-Life = 0.546 Days (at 7E11 mol/cm3) Half-Life = 13.097 Hrs Fraction sorbed to airborne particulates (phi): 0.967 (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 : 2.482E+000 L/mol-sec Kb Half-Life at pH 8: 3.232 days Kb Half-Life at pH 7: 32.321 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.89 (estimated) Volatilization from Water: Henry LC: 2.6E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.036E+013 hours (1.682E+012 days) Half-Life from Model Lake : 4.403E+014 hours (1.835E+013 days) Removal In Wastewater Treatment: Total removal: 1.88 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.79 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 1.9e-008 5.65 1000 Water 35.4 360 1000 Soil 64.5 720 1000 Sediment 0.0696 3.24e+003 0 Persistence Time: 603 hr
Click to predict properties on the Chemicalize site
Advertisement
Spotlight