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- Double-bond stereo
3-{[(2E)-4-Methoxy-4-oxo-2-butenoyl]amino}alanylglycine
COC(=O)/C=C/C(=O)NCC(C(=O)NCC(=O)O)N
InChI=1S/C10H15N3O6/c1-19-9(17)3-2-7(14)12-4-6(11)10(18)13-5-8(15)16/h2-3,6H,4-5,11H2,1H3,(H,12,14)(H,13,18)(H,15,16)/b3-2+
QXZIXAVMTMOACI-NSCUHMNNSA-N
CSID:4977440, http://www.chemspider.com/Chemical-Structure.4977440.html (accessed 03:57, Apr 26, 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) = -2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 568.75 (Adapted Stein & Brown method) Melting Pt (deg C): 316.99 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.48E-013 (Modified Grain method) Subcooled liquid VP: 4.79E-010 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): 8.966e+004 log Kow used: -2.36 (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: Acrylates-acid Aliphatic Amines-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.15E-021 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.945E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.36 (KowWin est) Log Kaw used: -18.770 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.410 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.4385 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0162 (weeks ) Biowin4 (Primary Survey Model) : 4.5222 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7716 Biowin6 (MITI Non-Linear Model): 0.6320 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1042 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): 6.39E-008 Pa (4.79E-010 mm Hg) Log Koa (Koawin est ): 16.410 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 47 Octanol/air (Koa) model: 6.31E+003 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 74.0971 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 75.0281 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.732 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.711 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): 1 (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 : 2.256E-001 L/mol-sec Kb Half-Life at pH 8: 35.553 days Kb Half-Life at pH 7: 355.535 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -2.36 (estimated) Volatilization from Water: Henry LC: 4.15E-021 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.332E+017 hours (9.717E+015 days) Half-Life from Model Lake : 2.544E+018 hours (1.06E+017 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 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 4.6e-010 3.43 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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