ChemSpider 2D Image | L-Threonyl-L-lysyl-L-glutamic acid | C15H28N4O7

L-Threonyl-L-lysyl-L-glutamic acid

  • Molecular FormulaC15H28N4O7
  • Average mass376.405 Da
  • Monoisotopic mass376.195801 Da
  • ChemSpider ID114868
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

Acide L-thréonyl-L-lysyl-L-glutamique [French] [ACD/IUPAC Name]
L-Glutamic acid, L-threonyl-L-lysyl- [ACD/Index Name]
L-Threonyl-L-lysyl-L-glutamic acid [ACD/IUPAC Name]
L-Threonyl-L-lysyl-L-glutaminsäure [German] [ACD/IUPAC Name]
(2S)-2-[(2S)-6-AMINO-2-[(2S,3R)-2-AMINO-3-HYDROXYBUTANAMIDO]HEXANAMIDO]PENTANEDIOIC ACID
(S)-2-((S)-6-Amino-2-((2S,3R)-2-amino-3-hydroxybutanamido)hexanamido)pentanedioic acid
122605-96-3 [RN]
L-Glutamic acid, N-(N2-L-threonyl-L-lysyl)-
threonyl-lysyl-glutamic acid
Thr-lys-glu

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

Density: 1.3±0.1 g/cm3
Boiling Point: 793.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.3 mmHg at 25°C
Enthalpy of Vaporization: 131.5±6.0 kJ/mol
Flash Point: 433.9±32.9 °C
Index of Refraction: 1.550
Molar Refractivity: 90.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 9
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 2
ACD/LogP: -2.83
ACD/LogD (pH 5.5): -5.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.88
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 205 Å2
Polarizability: 35.8±0.5 10-24cm3
Surface Tension: 64.2±3.0 dyne/cm
Molar Volume: 283.6±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) =  -2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  717.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  338.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.02E-021  (Modified Grain method)
    Subcooled liquid VP: 2.58E-017 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):  3.19e+004
       log Kow used: -2.56 (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 :   2.13E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.56  (KowWin est)
  Log Kaw used:  -27.060  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6004
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1970  (weeks       )
   Biowin4 (Primary Survey Model) :   4.7027  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5298
   Biowin6 (MITI Non-Linear Model):   0.1587
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0258
 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):  3.44E-015 Pa (2.58E-017 mm Hg)
  Log Koa (Koawin est  ): 24.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E+008 
       Octanol/air (Koa) model:  7.76E+011 
   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 = 132.4123 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.969 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    :  46.18
      Log Koc:  1.664 

 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: -2.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.333E+025  hours   (2.222E+024 days)
    Half-Life from Model Lake : 5.818E+026  hours   (2.424E+025 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       5.08e-011       1.94         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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