Try beta.chemspider
- 1 of 1 defined stereocentres
N-(Iminomethyl)-L-glutamic acid
C(CC(=O)O)[C@@H](C(=O)O)NC=N
InChI=1S/C6H10N2O4/c7-3-8-4(6(11)12)1-2-5(9)10/h3-4H,1-2H2,(H2,7,8)(H,9,10)(H,11,12)/t4-/m0/s1
NRXIKWMTVXPVEF-BYPYZUCNSA-N
CSID:388370, http://www.chemspider.com/Chemical-Structure.388370.html (accessed 15:59, May 19, 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) = -2.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 354.20 (Adapted Stein & Brown method) Melting Pt (deg C): 128.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 9.63E-006 (Modified Grain method) Subcooled liquid VP: 0.000105 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: -2.65 (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: Neutral Organics-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.71E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.207E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.65 (KowWin est) Log Kaw used: -13.401 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.751 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8100 Biowin2 (Non-Linear Model) : 0.8608 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5435 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3676 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5538 Biowin6 (MITI Non-Linear Model): 0.6051 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9299 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): 0.014 Pa (0.000105 mm Hg) Log Koa (Koawin est ): 10.751 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000214 Octanol/air (Koa) model: 0.0138 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00768 Mackay model : 0.0169 Octanol/air (Koa) model: 0.525 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 44.1463 E-12 cm3/molecule-sec Half-Life = 0.242 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.907 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0123 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 51.55 Log Koc: 1.712 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: -2.65 (estimated) Volatilization from Water: Henry LC: 9.71E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.957E+011 hours (3.316E+010 days) Half-Life from Model Lake : 8.681E+012 hours (3.617E+011 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 3.45e-008 5.82 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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