- Double-bond stereo
(2Z)-4-[(1,3-Dimethoxy-1,3-dioxo-2-propanyl)amino]-4-oxo-2-butenoic acid
O=C(NC(C(=O)OC)C(=O)OC)\C=C/C(=O)O
InChI=1S/C9H11NO7/c1-16-8(14)7(9(15)17-2)10-5(11)3-4-6(12)13/h3-4,7H,1-2H3,(H,10,11)(H,12,13)/b4-3-
VJNUPDJXRZWDIJ-ARJAWSKDSA-N
CSID:9768715, http://www.chemspider.com/Chemical-Structure.9768715.html (accessed 14:17, 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) = -0.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 406.00 (Adapted Stein & Brown method) Melting Pt (deg C): 149.29 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.23E-007 (Modified Grain method) Subcooled liquid VP: 5.94E-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): 8.759e+004 log Kow used: -0.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1e+006 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.85E-018 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.190E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.63 (KowWin est) Log Kaw used: -15.553 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.923 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2620 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2481 (weeks ) Biowin4 (Primary Survey Model) : 4.5429 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9405 Biowin6 (MITI Non-Linear Model): 0.9134 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3266 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): 0.000792 Pa (5.94E-006 mm Hg) Log Koa (Koawin est ): 14.923 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00379 Octanol/air (Koa) model: 206 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.12 Mackay model : 0.233 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.1286 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 15.0596 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 9.085 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 8.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-] Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.176 (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 : 9.256E-002 L/mol-sec Kb Half-Life at pH 8: 86.667 days Kb Half-Life at pH 7: 2.373 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -0.63 (estimated) Volatilization from Water: Henry LC: 6.85E-018 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.338E+014 hours (5.577E+012 days) Half-Life from Model Lake : 1.46E+015 hours (6.083E+013 days) Removal In Wastewater Treatment: Total removal: 1.85 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 1.88e-010 17.2 1000 Water 38.9 360 1000 Soil 61.1 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 580 hr
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