ChemSpider 2D Image | L-Lysine,N-benzoylglycyl- | C15H21N3O4

L-Lysine,N-benzoylglycyl-

  • Molecular FormulaC15H21N3O4
  • Average mass307.345 Da
  • Monoisotopic mass307.153198 Da
  • ChemSpider ID5374061
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(2S)-6-Ammonio-2-[(N-benzoylglycyl)amino]hexanoat [German] [ACD/IUPAC Name]
(2S)-6-Ammonio-2-[(N-benzoylglycyl)amino]hexanoate [ACD/IUPAC Name]
(2S)-6-Ammonio-2-[(N-benzoylglycyl)amino]hexanoate [French] [ACD/IUPAC Name]
740-63-6 [RN]
L-Lysine,N-benzoylglycyl-
L-Norleucine, N-benzoylglycyl-6-ammonio-, inner salt [ACD/Index Name]
N-(N-Benzoylglycyl)-L-lysine
(2S)-6-amino-2-[(2-benzamidoacetyl)amino]hexanoic acid
(S)-6-Amino-2-(2-benzamidoacetamido)hexanoic acid
[740-63-6] [RN]
More...

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

ZINC02390912 [DBID]

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

    Density:
    Boiling Point: 662.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 102.4±3.0 kJ/mol
    Flash Point: 354.3±31.5 °C
    Index of Refraction:
    Molar Refractivity:
    #H bond acceptors: 7
    #H bond donors: 5
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -0.02
    ACD/LogD (pH 5.5): -2.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 126 Å2
    Polarizability:
    Surface Tension:
    Molar Volume:

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                            
     Log Octanol-Water Partition Coef (SRC):
        Log Kow (KOWWIN v1.67 estimate) =  -0.23
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  611.55  (Adapted Stein & Brown method)
        Melting Pt (deg C):  323.24  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  1.59E-014  (Modified Grain method)
        Subcooled liquid VP: 3.68E-011 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):  858.1
           log Kow used: -0.23 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines-acid
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   2.43E-018  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.493E-018 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.23  (KowWin est)
      Log Kaw used:  -16.003  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  15.773
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3761
       Biowin2 (Non-Linear Model)     :   0.9995
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8226  (weeks       )
       Biowin4 (Primary Survey Model) :   4.2489  (days        )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5030
       Biowin6 (MITI Non-Linear Model):   0.2541
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.2305
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  4.91E-009 Pa (3.68E-011 mm Hg)
      Log Koa (Koawin est  ): 15.773
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  611 
           Octanol/air (Koa) model:  1.46E+003 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1 
           Mackay model           :  1 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  59.4302 E-12 cm3/molecule-sec
          Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.160 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  123.9
          Log Koc:  2.093 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
        Rate constants can NOT be estimated for this structure!
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: -0.23 (estimated)
    
     Volatilization from Water:
        Henry LC:  2.43E-018 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 4.224E+014  hours   (1.76E+013 days)
        Half-Life from Model Lake : 4.608E+015  hours   (1.92E+014 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.85  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.76  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       3.63e-006       4.32         1000       
       Water     38.7            360          1000       
       Soil      61.2            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 581 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement