ChemSpider 2D Image | Z-Lys(Boc)-Ome | C20H30N2O6

Z-Lys(Boc)-Ome

  • Molecular FormulaC20H30N2O6
  • Average mass394.462 Da
  • Monoisotopic mass394.210388 Da
  • ChemSpider ID19975520

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

219-222-6 [EINECS]
2389-49-3 [RN]
L-Lysine, N6-[(1,1-dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N2-[(benzyloxy)carbonyl]-N6-(tert-butoxycarbonyl)-L-lysinate
Methyl N2-[(benzyloxy)carbonyl]-N6-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysinate [ACD/IUPAC Name]
Methyl N6-((1,1-dimethylethoxy)carbonyl)-N2-((phenylmethoxy)carbonyl)-L-lysinate
Methyl-N2-[(benzyloxy)carbonyl]-N6-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysinat [German] [ACD/IUPAC Name]
N2-[(Benzyloxy)carbonyl]-N6-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-lysinate de méthyle [French] [ACD/IUPAC Name]
N6-[(1,1-Dimethylethoxy)carbonyl]-N2-[(phenylmethoxy)carbonyl]-L-lysine methyl ester
Z-Lys(Boc)-Ome
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 544.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 283.2±30.1 °C
    Index of Refraction: 1.507
    Molar Refractivity: 103.8±0.3 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 0
    ACD/LogP: 3.60
    ACD/LogD (pH 5.5): 3.30
    ACD/BCF (pH 5.5): 190.62
    ACD/KOC (pH 5.5): 1491.94
    ACD/LogD (pH 7.4): 3.30
    ACD/BCF (pH 7.4): 190.57
    ACD/KOC (pH 7.4): 1491.51
    Polar Surface Area: 103 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 41.2±3.0 dyne/cm
    Molar Volume: 348.8±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.1E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-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):  1.085
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.191 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.918E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -9.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8372
   Biowin2 (Non-Linear Model)     :   0.9729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1841  (months      )
   Biowin4 (Primary Survey Model) :   3.7463  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0030
   Biowin6 (MITI Non-Linear Model):   0.0471
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0272
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 13.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  15.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.8509 E-12 cm3/molecule-sec
      Half-Life =     0.316 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.792 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.095E+004
      Log Koc:  4.039 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.265E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.696  years  
  Kb Half-Life at pH 7:      96.962  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.442 (BCF = 276.6)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.567E+008  hours   (1.07E+007 days)
    Half-Life from Model Lake :   2.8E+009  hours   (1.167E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              33.85  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.50  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       3.92e-005       7.58         1000       
   Water     8.39            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  3.06            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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