- 3 of 3 defined stereocentres
5-[(3S,4S,5S)-5-Carboxy-4-(carboxymethyl)-3-pyrrolidinyl]-6-oxo-1,6-dihydro-2-pyridinecarboxylic acid
c1cc([nH]c(=O)c1[C@H]2CN[C@@H]([C@H]2CC(=O)O)C(=O)O)C(=O)O
InChI=1S/C13H14N2O7/c16-9(17)3-6-7(4-14-10(6)13(21)22)5-1-2-8(12(19)20)15-11(5)18/h1-2,6-7,10,14H,3-4H2,(H,15,18)(H,16,17)(H,19,20)(H,21,22)/t6-,7+,10-/m0/s1
CWXNEBSQRIECMV-PJKMHFRUSA-N
CSID:97186, http://www.chemspider.com/Chemical-Structure.97186.html (accessed 10:00, 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) = -3.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 640.70 (Adapted Stein & Brown method) Melting Pt (deg C): 327.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.39E-015 (Modified Grain method) Subcooled liquid VP: 6.3E-012 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): 1.044e+004 log Kow used: -3.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 6.8395e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines-acid Acrylamides-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.27E-025 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.346E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.95 (KowWin est) Log Kaw used: -22.758 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.808 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1819 Biowin2 (Non-Linear Model) : 0.9870 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5776 (days-weeks ) Biowin4 (Primary Survey Model) : 4.8055 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6114 Biowin6 (MITI Non-Linear Model): 0.1099 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8831 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): 8.4E-010 Pa (6.3E-012 mm Hg) Log Koa (Koawin est ): 18.808 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.57E+003 Octanol/air (Koa) model: 1.58E+006 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 = 111.7103 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.149 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec Half-Life = 0.218 Days (at 7E11 mol/cm3) Half-Life = 5.224 Hrs 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 : 1476 Log Koc: 3.169 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: -3.95 (estimated) Volatilization from Water: Henry LC: 4.27E-025 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.415E+021 hours (1.006E+020 days) Half-Life from Model Lake : 2.635E+022 hours (1.098E+021 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 5.78e-012 1.6 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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