- 1 of 3 defined stereocentres
2-Amino-6-(L-gamma-glutamylamino)heptanedioic acid
O=C(NC(C(=O)O)CCCC(C(=O)O)N)CC[C@H](N)C(=O)O
InChI=1S/C12H21N3O7/c13-6(10(17)18)2-1-3-8(12(21)22)15-9(16)5-4-7(14)11(19)20/h6-8H,1-5,13-14H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)/t6?,7-,8?/m0/s1
QIFGMZZTJRULMA-WTIBDHCWSA-N
CSID:9704604, http://www.chemspider.com/Chemical-Structure.9704604.html (accessed 04:26, Jun 10, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -5.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 624.42 (Adapted Stein & Brown method) Melting Pt (deg C): 325.11 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-015 (Modified Grain method) Subcooled liquid VP: 1.69E-011 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): 1.433e+005 log Kow used: -5.34 (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: Aliphatic Amines-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.65E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.020E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -5.34 (KowWin est) Log Kaw used: -24.721 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.381 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3314 Biowin2 (Non-Linear Model) : 0.9951 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5820 (days-weeks ) Biowin4 (Primary Survey Model) : 4.8357 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5939 Biowin6 (MITI Non-Linear Model): 0.2453 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8155 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): 2.25E-009 Pa (1.69E-011 mm Hg) Log Koa (Koawin est ): 19.381 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.33E+003 Octanol/air (Koa) model: 5.9E+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 = 99.2662 E-12 cm3/molecule-sec Half-Life = 0.108 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.293 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 : 1211 Log Koc: 3.083 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: -5.34 (estimated) Volatilization from Water: Henry LC: 4.65E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.25E+023 hours (9.375E+021 days) Half-Life from Model Lake : 2.454E+024 hours (1.023E+023 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 2.3e-014 2.59 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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