ChemSpider 2D Image | N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(2-propen-1-yloxy)carbonyl]-L-lysine | C15H26N2O6

N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(2-propen-1-yloxy)carbonyl]-L-lysine

  • Molecular FormulaC15H26N2O6
  • Average mass330.377 Da
  • Monoisotopic mass330.179077 Da
  • ChemSpider ID9863241
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

104669-73-0 [RN]
L-Lysine, N2-[(1,1-dimethylethoxy)carbonyl]-N6-[(2-propen-1-yloxy)carbonyl]- [ACD/Index Name]
N6-[(Allyloxy)carbonyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysin [German] [ACD/IUPAC Name]
N6-[(Allyloxy)carbonyl]-N2-{[(2-methyl-2-propanyl)oxy]carbonyl}-L-lysine [ACD/IUPAC Name]
N6-[(Allyloxy)carbonyl]-N2-{[(2-méthyl-2-propanyl)oxy]carbonyl}-L-lysine [French] [ACD/IUPAC Name]
N2-[(1,1-Dimethylethoxy)carbonyl]-N6-[(2-propen-1-yloxy)carbonyl]-L-lysine
(2S)-2-{[(tert-butoxy)carbonyl]amino}-6-{[(prop-2-en-1-yloxy)carbonyl]amino}hexanoic acid

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

Density: 1.1±0.1 g/cm3
Boiling Point: 514.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 86.0±6.0 kJ/mol
Flash Point: 264.9±30.1 °C
Index of Refraction: 1.486
Molar Refractivity: 83.5±0.3 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.27
ACD/LogD (pH 7.4): -1.80
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 114 Å2
Polarizability: 33.1±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 290.9±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) =  2.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.33E-007  (Modified Grain method)
    Subcooled liquid VP: 5.7E-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):  169
       log Kow used: 2.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2886.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.30E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.566E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.43  (KowWin est)
  Log Kaw used:  -11.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6381
   Biowin2 (Non-Linear Model)     :   0.3221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5281  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9905  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1073
   Biowin6 (MITI Non-Linear Model):   0.0795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1934
 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):  0.00076 Pa (5.7E-006 mm Hg)
  Log Koa (Koawin est  ): 13.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00395 
       Octanol/air (Koa) model:  7.03 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.125 
       Mackay model           :  0.24 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.4827 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.022 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.182 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  173.1
      Log Koc:  2.238 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.405E-004  L/mol-sec
  Kb Half-Life at pH 8:      64.500  years  
  Kb Half-Life at pH 7:     645.001  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.43 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.627E+009  hours   (1.928E+008 days)
    Half-Life from Model Lake : 5.048E+010  hours   (2.103E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.91  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.81  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       2.26e-006       3.44         1000       
   Water     16.8            900          1000       
   Soil      83.1            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.62e+003 hr




                    

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