ChemSpider 2D Image | N(6)-hydroxy-L-lysine | C6H14N2O3

N(6)-hydroxy-L-lysine

  • Molecular FormulaC6H14N2O3
  • Average mass162.187 Da
  • Monoisotopic mass162.100449 Da
  • ChemSpider ID388490

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Lysine, N6-hydroxy- [ACD/Index Name]
N(6)-hydroxy-L-lysine
N6-Hydroxy-L-lysin [German] [ACD/IUPAC Name]
N6-Hydroxy-L-lysine [ACD/IUPAC Name]
N6-Hydroxy-L-lysine [French] [ACD/IUPAC Name]
(2S)-2-amino-6-(hydroxyamino)hexanoic acid
(2S)-2-amino-6-(hydroxyamino)hexanoic acid; N(6)-hydroxy-L-lysine
(2S)-2-azaniumyl-6-(hydroxyamino)hexanoate
N6-hydroxy-L-lysine
1706600 [Beilstein]
More...

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

C01028 [DBID]
CHEBI:16570 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 373.3±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 71.8±6.0 kJ/mol
Flash Point: 179.6±30.7 °C
Index of Refraction: 1.516
Molar Refractivity: 40.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -4.07
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: 96 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 56.7±3.0 dyne/cm
Molar Volume: 132.6±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) =  -3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.26E-011  (Modified Grain method)
    Subcooled liquid VP: 5.88E-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):  2.589e+005
       log Kow used: -3.11 (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 :   7.20E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.160E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.11  (KowWin est)
  Log Kaw used:  -13.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8969
   Biowin2 (Non-Linear Model)     :   0.9212
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2298  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0426  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5911
   Biowin6 (MITI Non-Linear Model):   0.5773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1383
 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):  7.84E-006 Pa (5.88E-008 mm Hg)
  Log Koa (Koawin est  ): 10.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.383 
       Octanol/air (Koa) model:  0.00647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.933 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  0.341 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.0869 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.106 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.95 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.91
      Log Koc:  1.379 

 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: -3.11 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.036E+012  hours   (4.315E+010 days)
    Half-Life from Model Lake :  1.13E+013  hours   (4.707E+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       5.7e-007        2.21         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement