ChemSpider 2D Image | Benzyl N~6~-[(benzyloxy)carbonyl]-L-lysinate | C21H26N2O4

Benzyl N6-[(benzyloxy)carbonyl]-L-lysinate

  • Molecular FormulaC21H26N2O4
  • Average mass370.442 Da
  • Monoisotopic mass370.189270 Da
  • ChemSpider ID5602583

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

Benzyl N6-[(benzyloxy)carbonyl]-L-lysinate [ACD/IUPAC Name]
Benzyl-N6-[(benzyloxy)carbonyl]-L-lysinat [German] [ACD/IUPAC Name]
L-Lysine, N6-[(phenylmethoxy)carbonyl]-, phenylmethyl ester [ACD/Index Name]
N6-[(Benzyloxy)carbonyl]-L-lysinate de benzyle [French] [ACD/IUPAC Name]
(S)-2-amino-6-benzyloxycarbonylamino-hexanoic acid benzyl ester
(S)-Benzyl 2-amino-6-(((benzyloxy)carbonyl)amino)hexanoate
114331-06-5 [RN]
24458-14-8 [RN]
6366-70-7 [RN]
BENZYL (2S)-2-AMINO-6-{[(BENZYLOXY)CARBONYL]AMINO}HEXANOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 536.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.3±30.1 °C
Index of Refraction: 1.563
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.93
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 34.75
ACD/KOC (pH 7.4): 325.42
Polar Surface Area: 91 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 48.1±3.0 dyne/cm
Molar Volume: 318.3±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) =  3.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-008  (Modified Grain method)
    Subcooled liquid VP: 3.46E-007 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):  67.68
       log Kow used: 3.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.786 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 :   8.60E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.498E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.33  (KowWin est)
  Log Kaw used:  -12.454  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.784
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2349
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5425  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0614
   Biowin6 (MITI Non-Linear Model):   0.0466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5907
 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):  4.61E-005 Pa (3.46E-007 mm Hg)
  Log Koa (Koawin est  ): 15.784
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.065 
       Octanol/air (Koa) model:  1.49E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.701 
       Mackay model           :  0.839 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.1025 E-12 cm3/molecule-sec
      Half-Life =     0.181 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.172 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.77 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.077E+005
      Log Koc:  5.032 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.637E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.896  years  
  Kb Half-Life at pH 7:      38.965  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.865 (BCF = 73.36)
       log Kow used: 3.33 (estimated)

 Volatilization from Water:
    Henry LC:  8.6E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.31E+011  hours   (5.46E+009 days)
    Half-Life from Model Lake : 1.429E+012  hours   (5.956E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.71  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.55  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       2.57e-007       4.34         1000       
   Water     11.9            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.578           8.1e+003     0          
     Persistence Time: 1.82e+003 hr

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