ChemSpider 2D Image | L-Threonyl-L-lysyl-L-proline | C15H28N4O5

L-Threonyl-L-lysyl-L-proline

  • Molecular FormulaC15H28N4O5
  • Average mass344.407 Da
  • Monoisotopic mass344.205963 Da
  • ChemSpider ID149148

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

L-Proline, L-threonyl-L-lysyl- [ACD/Index Name]
L-Threonyl-L-lysyl-L-prolin [German] [ACD/IUPAC Name]
L-Threonyl-L-lysyl-L-proline [ACD/IUPAC Name]
L-Thréonyl-L-lysyl-L-proline [French] [ACD/IUPAC Name]
(2S)-1-[(2S)-6-AMINO-2-[(2S,3R)-2-AMINO-3-HYDROXYBUTANAMIDO]HEXANOYL]PYRROLIDINE-2-CARBOXYLIC ACID
(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid
41961-56-2 [RN]
H-THR-LYS-PRO-OH
L-Proline, 1-(N2-L-threonyl-L-lysyl)-
Macrophage Inhibitory Peptide
More...

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 707.4±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±5.1 mmHg at 25°C
    Enthalpy of Vaporization: 118.2±6.0 kJ/mol
    Flash Point: 381.6±32.9 °C
    Index of Refraction: 1.561
    Molar Refractivity: 86.5±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -1.74
    ACD/LogD (pH 5.5): -5.31
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.56
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 159 Å2
    Polarizability: 34.3±0.5 10-24cm3
    Surface Tension: 64.3±3.0 dyne/cm
    Molar Volume: 267.3±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) =  -1.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  616.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-017  (Modified Grain method)
    Subcooled liquid VP: 4.58E-014 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):  2993
       log Kow used: -1.12 (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 :   2.77E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.937E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.12  (KowWin est)
  Log Kaw used:  -21.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.826
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5430
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9031  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3633  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4673
   Biowin6 (MITI Non-Linear Model):   0.1133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4193
 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):  6.11E-012 Pa (4.58E-014 mm Hg)
  Log Koa (Koawin est  ): 20.826
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.91E+005 
       Octanol/air (Koa) model:  1.64E+008 
   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 = 141.2994 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.908 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    :  12.96
      Log Koc:  1.112 

 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: -1.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.923E+020  hours   (1.634E+019 days)
    Half-Life from Model Lake : 4.279E+021  hours   (1.783E+020 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       3.35e-009       1.82         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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