ChemSpider 2D Image | H-LYS(BOC)-OH | C11H22N2O4

H-LYS(BOC)-OH

  • Molecular FormulaC11H22N2O4
  • Average mass246.303 Da
  • Monoisotopic mass246.157959 Da
  • ChemSpider ID2015086
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-2-amino-6-{[(tert-butoxy)carbonyl]amino}hexanoic acid
(S)-2-Amino-6-((tert-butoxycarbonyl)amino)hexanoic acid
2418-95-3 [RN]
H-LYS(BOC)-OH
L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]- [ACD/Index Name]
L-Lysine, N6-((1,1-dimethylethoxy)carbonyl)-
N6-(Tert-Butoxycarbonyl)-L-Lysine
N6-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-lysin [German] [ACD/IUPAC Name]
N6-{[(2-Methyl-2-propanyl)oxy]carbonyl}-L-lysine [ACD/IUPAC Name]
N6-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-lysine [French] [ACD/IUPAC Name]
More...

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

MFCD00037221 [DBID]
15453_ALDRICH [DBID]
359661_ALDRICH [DBID]
ZINC02384792 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 412.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 73.0±6.0 kJ/mol
Flash Point: 203.5±27.3 °C
Index of Refraction: 1.485
Molar Refractivity: 63.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.74
ACD/LogD (pH 5.5): -1.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 25.1±0.5 10-24cm3
Surface Tension: 42.9±3.0 dyne/cm
Molar Volume: 221.1±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) =  -1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  297.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.09E-010  (Modified Grain method)
    Subcooled liquid VP: 1E-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):  78.6
       log Kow used: -1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5975.1 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Esters-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.64E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.03  (KowWin est)
  Log Kaw used:  -12.404  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.374
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7524
   Biowin2 (Non-Linear Model)     :   0.6342
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7851  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9614  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3662
   Biowin6 (MITI Non-Linear Model):   0.2243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5653
 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):  0.000133 Pa (1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.374
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.0581 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.448 
       Mackay model           :  0.643 
       Octanol/air (Koa) model:  0.823 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  54.2209 E-12 cm3/molecule-sec
      Half-Life =     0.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.367 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.63
      Log Koc:  1.704 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.928E-006  L/mol-sec
  Kb Half-Life at pH 8:    4456.481  years  
  Kb Half-Life at pH 7: 4.456E+004  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.64E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.532E+010  hours   (3.972E+009 days)
    Half-Life from Model Lake :  1.04E+012  hours   (4.333E+010 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       6.77e-007       4.74         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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