ChemSpider 2D Image | Methyl N~2~-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysinate | C12H24N2O4

Methyl N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysinate

  • Molecular FormulaC12H24N2O4
  • Average mass260.330 Da
  • Monoisotopic mass260.173615 Da
  • ChemSpider ID5381746

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-, methyl ester [ACD/Index Name]
Methyl N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysinate [ACD/IUPAC Name]
Methyl-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysinat [German] [ACD/IUPAC Name]
N2-{[(2-Méthyl-2-propanyl)oxy]carbonyl}-L-lysinate de méthyle [French] [ACD/IUPAC Name]
(S)-Methyl 6-amino-2-((tert-butoxycarbonyl)amino)h
(S)-Methyl 6-amino-2-((tert-butoxycarbonyl)amino)hexanoate
(S)-Methyl 6-amino-2-((tert-butoxycarbonyl)-amino)hexanoate
(S)-methyl 6-amino-2-(tert-butoxycarbonylamino)hexanoate
(S)-Methyl6-amino-2-((tert-butoxycarbonyl)amino)hexanoate
55757-60-3 [RN]
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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: 374.7±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 62.2±3.0 kJ/mol
    Flash Point: 180.4±26.5 °C
    Index of Refraction: 1.466
    Molar Refractivity: 68.2±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 1.21
    ACD/LogD (pH 5.5): -1.90
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 91 Å2
    Polarizability: 27.1±0.5 10-24cm3
    Surface Tension: 37.1±3.0 dyne/cm
    Molar Volume: 246.5±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  307.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  38.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.001  (Modified Grain method)
    Subcooled liquid VP: 0.00134 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):  6390
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52710 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.361E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -9.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8472
   Biowin2 (Non-Linear Model)     :   0.9779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5297  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7846  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4874
   Biowin6 (MITI Non-Linear Model):   0.4220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4708
 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):  0.179 Pa (0.00134 mm Hg)
  Log Koa (Koawin est  ): 11.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  0.117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000606 
       Mackay model           :  0.00134 
       Octanol/air (Koa) model:  0.903 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.8905 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.859 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000974 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  283.8
      Log Koc:  2.453 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.566E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.026  years  
  Kb Half-Life at pH 7:     140.257  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.669 (BCF = 4.671)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.057E+008  hours   (1.274E+007 days)
    Half-Life from Model Lake : 3.335E+009  hours   (1.39E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       3.22e-005       5.72         1000       
   Water     27.3            900          1000       
   Soil      72.6            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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