ChemSpider 2D Image | L-Threonyl-L-seryl-L-lysine | C13H26N4O6

L-Threonyl-L-seryl-L-lysine

  • Molecular FormulaC13H26N4O6
  • Average mass334.369 Da
  • Monoisotopic mass334.185242 Da
  • ChemSpider ID168686

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

71730-64-8 [RN]
L-Lysine, L-threonyl-L-seryl- [ACD/Index Name]
L-Threonyl-L-seryl-L-lysin [German] [ACD/IUPAC Name]
L-Threonyl-L-seryl-L-lysine [ACD/IUPAC Name]
L-Thréonyl-L-séryl-L-lysine [French] [ACD/IUPAC Name]
(2S)-6-AMINO-2-[(2S)-2-[(2S,3R)-2-AMINO-3-HYDROXYBUTANAMIDO]-3-HYDROXYPROPANAMIDO]HEXANOIC ACID
(S)-6-Amino-2-((S)-2-((2S,3R)-2-amino-3-hydroxybutanamido)-3-hydroxypropanamido)hexanoic acid
BOVINE PINEAL ANTIREPRODUCTIVE TRIPEPTIDE ACETATE SALT
BOVINEPINEALANTIREPRODUCTIVETRIPEPTIDEACETATESALT
H-Thr-Ser-Lys-OH
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 770.0±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±6.0 mmHg at 25°C
    Enthalpy of Vaporization: 127.8±6.0 kJ/mol
    Flash Point: 419.5±32.9 °C
    Index of Refraction: 1.553
    Molar Refractivity: 81.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 9
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 2
    ACD/LogP: -2.24
    ACD/LogD (pH 5.5): -5.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.08
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 188 Å2
    Polarizability: 32.1±0.5 10-24cm3
    Surface Tension: 64.5±3.0 dyne/cm
    Molar Volume: 253.5±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) =  -1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  666.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.55E-020  (Modified Grain method)
    Subcooled liquid VP: 2.22E-016 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):  1.23e+004
       log Kow used: -1.77 (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 :   7.88E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.701E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.77  (KowWin est)
  Log Kaw used:  -23.492  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.722
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.7065
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0852  (weeks       )
   Biowin4 (Primary Survey Model) :   4.5072  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5854
   Biowin6 (MITI Non-Linear Model):   0.2662
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1058
 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):  2.96E-014 Pa (2.22E-016 mm Hg)
  Log Koa (Koawin est  ): 21.722
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.01E+008 
       Octanol/air (Koa) model:  1.29E+009 
   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 = 139.4394 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.920 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    :  10
      Log Koc:  1.000 

 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: -1.77 (estimated)

 Volatilization from Water:
    Henry LC:  7.88E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.359E+022  hours   (5.661E+020 days)
    Half-Life from Model Lake : 1.482E+023  hours   (6.176E+021 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       2.07e-008       1.84         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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