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- 1 of 2 defined stereocentres
N-[(1S)-4-Carbamimidamido-1-carboxybutyl]glutamic acid
OC(=O)C(N[C@@H](CCCNC(N)=N)C(O)=O)CCC(O)=O
InChI=1S/C11H20N4O6/c12-11(13)14-5-1-2-6(9(18)19)15-7(10(20)21)3-4-8(16)17/h6-7,15H,1-5H2,(H,16,17)(H,18,19)(H,20,21)(H4,12,13,14)/t6-,7?/m0/s1
LMKYZBGVKHTLTN-PKPIPKONSA-N
Date of deprecation: 12:52, Oct 22, 2013 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = -3.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 571.05 (Adapted Stein & Brown method) Melting Pt (deg C): 317.32 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.14E-013 (Modified Grain method) Subcooled liquid VP: 4.17E-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): 1.446e+005 log Kow used: -3.71 (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 : 7.83E-027 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.926E-019 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -3.71 (KowWin est) Log Kaw used: -24.495 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 20.785 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9746 Biowin2 (Non-Linear Model) : 0.8490 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.6450 (days-weeks ) Biowin4 (Primary Survey Model) : 4.6087 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5293 Biowin6 (MITI Non-Linear Model): 0.2329 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.3719 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): 5.56E-008 Pa (4.17E-010 mm Hg) Log Koa (Koawin est ): 20.785 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 54 Octanol/air (Koa) model: 1.5E+008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 197.6323 E-12 cm3/molecule-sec Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.649 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 : 2676 Log Koc: 3.427 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: -3.71 (estimated) Volatilization from Water: Henry LC: 7.83E-027 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.304E+023 hours (5.435E+021 days) Half-Life from Model Lake : 1.423E+024 hours (5.929E+022 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 1.49e-015 1.3 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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