- 3 of 3 defined stereocentres
N-[(2R)-2-{[(2R)-2-Amino-2-carboxyethyl]amino}-2-carboxyethyl]-L-aspartic acid
C([C@@H](C(=O)O)NC[C@H](C(=O)O)NC[C@H](C(=O)O)N)C(=O)O
InChI=1S/C10H17N3O8/c11-4(8(16)17)2-12-6(10(20)21)3-13-5(9(18)19)1-7(14)15/h4-6,12-13H,1-3,11H2,(H,14,15)(H,16,17)(H,18,19)(H,20,21)/t4-,5+,6-/m1/s1
XFTWUNOVBCHBJR-NGJCXOISSA-N
CSID:170641, http://www.chemspider.com/Chemical-Structure.170641.html (accessed 05:44, Mar 29, 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) = -6.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 588.43 (Adapted Stein & Brown method) Melting Pt (deg C): 319.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.03E-014 (Modified Grain method) Subcooled liquid VP: 1.48E-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): 1e+006 log Kow used: -6.99 (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 : 2.20E-029 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.842E-020 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -6.99 (KowWin est) Log Kaw used: -27.046 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.056 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3535 Biowin2 (Non-Linear Model) : 0.9895 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 4.0519 (days ) Biowin4 (Primary Survey Model) : 5.0766 (hours ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6188 Biowin6 (MITI Non-Linear Model): 0.1583 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.6955 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): 1.97E-008 Pa (1.48E-010 mm Hg) Log Koa (Koawin est ): 20.056 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 152 Octanol/air (Koa) model: 2.79E+007 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 = 221.2409 E-12 cm3/molecule-sec Half-Life = 0.048 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.580 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 : 2399 Log Koc: 3.380 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: -6.99 (estimated) Volatilization from Water: Henry LC: 2.2E-029 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.665E+025 hours (1.944E+024 days) Half-Life from Model Lake : 5.089E+026 hours (2.12E+025 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 3.79e-017 1.16 1000 Water 26.8 55.9 1000 Soil 73.2 112 1000 Sediment 0.0344 503 0 Persistence Time: 123 hr
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