- 2 of 3 defined stereocentres
(2R)-2-[2-(2-{[(2S)-2-(2-Carboxy-2-hydroxy-5-oxo-1-pyrrolidinyl)propanoyl]amino}ethoxy)-2-oxoethyl]-2-hydroxysuccinic acid
O=C1N([C@H](C(=O)NCCOC(=O)C[C@@](O)(C(=O)O)CC(=O)O)C)C(O)(C(=O)O)CC1
InChI=1S/C16H22N2O12/c1-8(18-9(19)2-3-16(18,29)14(26)27)12(23)17-4-5-30-11(22)7-15(28,13(24)25)6-10(20)21/h8,28-29H,2-7H2,1H3,(H,17,23)(H,20,21)(H,24,25)(H,26,27)/t8-,15+,16?/m0/s1
IGQXNKDXMPSELX-BIAKFKOBSA-N
CSID:9277261, http://www.chemspider.com/Chemical-Structure.9277261.html (accessed 00:54, 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) = -3.03 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 742.41 (Adapted Stein & Brown method) Melting Pt (deg C): 325.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.53E-022 (Modified Grain method) Subcooled liquid VP: 6.34E-019 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): 3.513e+004 log Kow used: -3.03 (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 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.80E-024 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.116E-027 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.03 (KowWin est) Log Kaw used: -21.397 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 18.367 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9854 Biowin2 (Non-Linear Model) : 0.9917 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9407 (weeks ) Biowin4 (Primary Survey Model) : 4.7107 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8825 Biowin6 (MITI Non-Linear Model): 0.6263 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6174 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): 8.45E-017 Pa (6.34E-019 mm Hg) Log Koa (Koawin est ): 18.367 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.55E+010 Octanol/air (Koa) model: 5.71E+005 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 = 48.5566 E-12 cm3/molecule-sec Half-Life = 0.220 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.643 Hrs Ozone Reaction: No Ozone Reaction Estimation 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 : 5.069E-003 L/mol-sec Kb Half-Life at pH 8: 4.333 years Kb Half-Life at pH 7: 43.330 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: -3.03 (estimated) Volatilization from Water: Henry LC: 9.8E-024 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245E+020 hours (5.188E+018 days) Half-Life from Model Lake : 1.358E+021 hours (5.66E+019 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 0.000868 5.29 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0714 3.24e+003 0 Persistence Time: 578 hr
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