ChemSpider 2D Image | N~6~-(Carboxymethyl)-L-lysine | C8H16N2O4

N6-(Carboxymethyl)-L-lysine

  • Molecular FormulaC8H16N2O4
  • Average mass204.224 Da
  • Monoisotopic mass204.111008 Da
  • ChemSpider ID110350

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N6-(Carboxymethyl)-L-lysine [ACD/IUPAC Name]
(S)-2-Amino-6-(carboxymethyl-amino)-hexanoic acid
5746-04-3 [RN]
70YDX3Z2O7
L-Lysine, N6-(carboxymethyl)- [ACD/Index Name]
L-Lysine, N6-(carboxymethyl)-
N(6)-(carboxymethyl)-L-lysine
N(6)-carboxymethyl-L-lysine
N(6)-Carboxymethyllysine
N6-(Carboxymethyl)-L-lysin [German] [ACD/IUPAC Name]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

03.04.5746 [DBID]
4989963 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 428.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.0±6.0 kJ/mol
    Flash Point: 213.2±28.7 °C
    Index of Refraction: 1.518
    Molar Refractivity: 49.3±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 5
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: -1.16
    ACD/LogD (pH 5.5): -3.57
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.58
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 113 Å2
    Polarizability: 19.6±0.5 10-24cm3
    Surface Tension: 57.7±3.0 dyne/cm
    Molar Volume: 162.7±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-009  (Modified Grain method)
    Subcooled liquid VP: 3.41E-006 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):  6.934e+005
       log Kow used: -3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1096e+005 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 :   1.17E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.318E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.85  (KowWin est)
  Log Kaw used:  -14.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1034
   Biowin2 (Non-Linear Model)     :   0.9738
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5259  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4108  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7299
   Biowin6 (MITI Non-Linear Model):   0.5933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.5283
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 10.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  0.00724 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.367 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1216 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  94.47
      Log Koc:  1.975 

 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: -3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.151E+012  hours   (2.98E+011 days)
    Half-Life from Model Lake : 7.801E+013  hours   (3.251E+012 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       6.47e-009       2.08         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0596          1.87e+003    0          
     Persistence Time: 387 hr

    Click to predict properties on the Chemicalize site


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