ChemSpider 2D Image | 2-Methyl-2-propanyl N~6~-[(benzyloxy)carbonyl]-L-lysinate | C18H28N2O4

2-Methyl-2-propanyl N6-[(benzyloxy)carbonyl]-L-lysinate

  • Molecular FormulaC18H28N2O4
  • Average mass336.426 Da
  • Monoisotopic mass336.204895 Da
  • ChemSpider ID1283953

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

2-Methyl-2-propanyl N6-[(benzyloxy)carbonyl]-L-lysinate [ACD/IUPAC Name]
2-Methyl-2-propanyl-N6-[(benzyloxy)carbonyl]-L-lysinat [German] [ACD/IUPAC Name]
63628-63-7 [RN]
L-Lysine, N6-[(phenylmethoxy)carbonyl]-, 1,1-dimethylethyl ester [ACD/Index Name]
N6-[(Benzyloxy)carbonyl]-L-lysinate de 2-méthyl-2-propanyle [French] [ACD/IUPAC Name]
N6-[(Phenylmethoxy)carbonyl]-L-lysine 1,1-dimethylethyl ester
(S)-tert-butyl 2-amino-6-(((benzyloxy)carbonyl)amino)hexanoate
[5978-22-3] [RN]
2-Amino-6-benzyloxycarbonylamino-hexanoic acid tert-butyl ester
5978-22-3 [RN]
More...

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

Density: 1.1±0.1 g/cm3
Boiling Point: 469.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.8±28.7 °C
Index of Refraction: 1.516
Molar Refractivity: 92.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 2.78
ACD/LogD (pH 5.5): 0.31
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.54
ACD/LogD (pH 7.4): 1.99
ACD/BCF (pH 7.4): 14.60
ACD/KOC (pH 7.4): 170.81
Polar Surface Area: 91 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 41.7±3.0 dyne/cm
Molar Volume: 307.2±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  395.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-006  (Modified Grain method)
    Subcooled liquid VP: 1.09E-005 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):  214.5
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  250.17 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 :   2.49E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.538E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -10.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9391
   Biowin2 (Non-Linear Model)     :   0.9891
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6797  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2460
   Biowin6 (MITI Non-Linear Model):   0.1136
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2841
 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):  0.00145 Pa (1.09E-005 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00206 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0694 
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.2648 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.106 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.089E+004
      Log Koc:  4.037 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.262E-003  L/mol-sec
  Kb Half-Life at pH 8:      17.408  years  
  Kb Half-Life at pH 7:     174.079  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.599 (BCF = 39.75)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.49E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.313E+009  hours   (1.797E+008 days)
    Half-Life from Model Lake : 4.705E+010  hours   (1.96E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       2.07e-006       4.82         1000       
   Water     12.9            900          1000       
   Soil      86.8            1.8e+003     1000       
   Sediment  0.287           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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