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- Double-bond stereo
5-Amino-2-{(E)-[(2Z)-2-(2,6-dicarboxy-2,3-dihydro-4(1H)-pyridinylidene)ethylidene]ammonio}-5-oxopentanoate
C\1C(NC(=C/C1=C\C=[NH+]\C(CCC(=O)N)C(=O)[O-])C(=O)O)C(=O)O
InChI=1S/C14H17N3O7/c15-11(18)2-1-8(12(19)20)16-4-3-7-5-9(13(21)22)17-10(6-7)14(23)24/h3-5,8,10,17H,1-2,6H2,(H2,15,18)(H,19,20)(H,21,22)(H,23,24)/b7-3+,16-4+
PDBJJFJKNSKTSW-SIABEIIVSA-N
CSID:4474640, http://www.chemspider.com/Chemical-Structure.4474640.html (accessed 00:45, Apr 30, 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) = -7.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 805.93 (Adapted Stein & Brown method) Melting Pt (deg C): 349.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.39E-020 (Modified Grain method) Subcooled liquid VP: 2.25E-016 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): 1e+006 log Kow used: -7.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.4725e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.11E-032 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.966E-026 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -7.29 (KowWin est) Log Kaw used: -29.429 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 22.139 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1676 Biowin2 (Non-Linear Model) : 0.9803 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5112 (days-weeks ) Biowin4 (Primary Survey Model) : 4.7622 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4359 Biowin6 (MITI Non-Linear Model): 0.0984 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0608 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 3E-014 Pa (2.25E-016 mm Hg) Log Koa (Koawin est ): 22.139 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1E+008 Octanol/air (Koa) model: 3.38E+009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 162.8783 E-12 cm3/molecule-sec Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.788 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec Half-Life = 0.033 Days (at 7E11 mol/cm3) Half-Life = 48.221 Min 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 : 5868 Log Koc: 3.769 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -7.29 (estimated) Volatilization from Water: Henry LC: 9.11E-032 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.186E+028 hours (4.94E+026 days) Half-Life from Model Lake : 1.293E+029 hours (5.389E+027 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 4.03e-014 0.532 1000 Water 34.5 208 1000 Soil 65.5 416 1000 Sediment 0.0596 1.87e+003 0 Persistence Time: 387 hr
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