ChemSpider 2D Image | N6-acetyl-N6-hydroxy-L-lysine | C8H16N2O4

N6-acetyl-N6-hydroxy-L-lysine

  • Molecular FormulaC8H16N2O4
  • Average mass204.224 Da
  • Monoisotopic mass204.111008 Da
  • ChemSpider ID114211

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

88492-29-9 [RN]
L-Lysine, N6-acetyl-N6-hydroxy- [ACD/Index Name]
N(6)-acetyl-N(6)-hydroxy-L-lysine
N6-Acetyl-N6-hydroxy-L-lysin [German] [ACD/IUPAC Name]
N6-Acetyl-N6-hydroxy-L-lysine [ACD/IUPAC Name]
N6-Acétyl-N6-hydroxy-L-lysine [French] [ACD/IUPAC Name]
N6-acetyl-N6-hydroxy-L-lysine
(2S)-6-[acetyl(hydroxy)amino]-2-azaniumylhexanoate
(S)-2-Amino-6-(N-hydroxyacetamido)hexanoic acid
N6-acetyl-N6-hydroxy-L-lysine
More...

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

C03955 [DBID]
CHEBI:17374 [DBID]
  • Miscellaneous

    • Chemical Class:

      Zwitterionic form of <element>N</element><smallsup>6</smallsup>-acetyl-<element>N</element><smallsup>6</smallsup>-hydroxy-<stereo>L</stereo>-lysine arising from transfer of a proton from the carboxy t o the amino group; major species at pH 7.3 ChEBI CHEBI:17374, CHEBI:58122
      Zwitterionic form of N(6)-acetyl-N(6)-hydroxy-L-lysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 ChEBI CHEBI:58122
      Zwitterionic form of N6-acetyl-N6-hydroxy-L-lysine arising from transfer of a proton from the carboxy t; o the amino group; major species at pH 7.3 ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:58122

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

Density: 1.3±0.1 g/cm3
Boiling Point: 409.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.5±6.0 kJ/mol
Flash Point: 201.6±31.5 °C
Index of Refraction: 1.526
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.27
ACD/LogD (pH 5.5): -3.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 104 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 58.7±3.0 dyne/cm
Molar Volume: 161.1±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) =  -3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93E-011  (Modified Grain method)
    Subcooled liquid VP: 2.24E-008 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):  1.459e+004
       log Kow used: -3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.4517e+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 :   2.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.238E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.42  (KowWin est)
  Log Kaw used:  -16.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8768
   Biowin2 (Non-Linear Model)     :   0.8655
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1369  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9819  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4664
   Biowin6 (MITI Non-Linear Model):   0.2927
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0587
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.99E-006 Pa (2.24E-008 mm Hg)
  Log Koa (Koawin est  ): 12.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.979 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.973 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.987 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.2151 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.063 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.98 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.41
      Log Koc:  1.241 

 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: -3.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.591E+014  hours   (1.496E+013 days)
    Half-Life from Model Lake : 3.917E+015  hours   (1.632E+014 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       4.28e-009       4.13         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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