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- Double-bond stereo
(2Z)-2-Acetamido-3-(4-acetoxy-3-methoxyphenyl)acrylic acid
CC(=O)N/C(=C\c1ccc(c(c1)OC)OC(=O)C)/C(=O)O
InChI=1S/C14H15NO6/c1-8(16)15-11(14(18)19)6-10-4-5-12(21-9(2)17)13(7-10)20-3/h4-7H,1-3H3,(H,15,16)(H,18,19)/b11-6-
XWILPQCBLAXRHF-WDZFZDKYSA-N
CSID:4645554, http://www.chemspider.com/Chemical-Structure.4645554.html (accessed 18:56, May 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) = 0.70 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 485.02 (Adapted Stein & Brown method) Melting Pt (deg C): 205.60 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.02E-010 (Modified Grain method) Subcooled liquid VP: 6.55E-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): 3424 log Kow used: 0.70 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 33687 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.039E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.70 (KowWin est) Log Kaw used: -14.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.981 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1969 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9435 (weeks ) Biowin4 (Primary Survey Model) : 4.3217 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7185 Biowin6 (MITI Non-Linear Model): 0.5734 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2063 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): 8.73E-006 Pa (6.55E-008 mm Hg) Log Koa (Koawin est ): 14.981 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.344 Octanol/air (Koa) model: 235 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.925 Mackay model : 0.965 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.0925 E-12 cm3/molecule-sec Half-Life = 0.267 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.201 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): 0.945 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 16.25 Log Koc: 1.211 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.383E+000 L/mol-sec Kb Half-Life at pH 8: 5.799 days Kb Half-Life at pH 7: 57.994 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.70 (estimated) Volatilization from Water: Henry LC: 1.28E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.833E+012 hours (3.264E+011 days) Half-Life from Model Lake : 8.545E+013 hours (3.561E+012 days) Removal In Wastewater Treatment: Total removal: 1.87 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 5.68e-008 4.3 1000 Water 36.6 360 1000 Soil 63.4 720 1000 Sediment 0.07 3.24e+003 0 Persistence Time: 595 hr
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