ChemSpider 2D Image | (2S)-6-Ammonio-2-{[(2S)-2-ammoniopropanoyl]amino}hexanoate | C9H20N3O3

(2S)-6-Ammonio-2-{[(2S)-2-ammoniopropanoyl]amino}hexanoate

  • Molecular FormulaC9H20N3O3
  • Average mass218.273 Da
  • Monoisotopic mass218.149918 Da
  • ChemSpider ID5379127

  • Charge - Charge

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-6-Ammonio-2-{[(2S)-2-ammoniopropanoyl]amino}hexanoat [German] [ACD/IUPAC Name]
(2S)-6-Ammonio-2-{[(2S)-2-ammoniopropanoyl]amino}hexanoate [ACD/IUPAC Name]
(2S)-6-Ammonio-2-{[(2S)-2-ammoniopropanoyl]amino}hexanoate [French] [ACD/IUPAC Name]
2-Propanaminium, 1-[[(1S)-5-ammonio-1-carboxypentyl]amino]-1-oxo-, inner salt, (2S)- [ACD/Index Name]
(2S)-6-azaniumyl-2-{[(2S)-2-azaniumylpropanoyl]amino}hexanoate
AK(1+)
Ala-Lys(1+)
L-Ala-L-Lys(1+)
L-Alanyl-L-lysine [ACD/IUPAC Name]
L-alanyl-L-lysine cation
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02522662 [DBID]
  • Miscellaneous

    • Chemical Class:

      A peptide cation obtained by deprotonation of the carboxy terminus and protonation of the side-chain amino groups and the amino terminus of Ala-Lys; major species at pH 7.3. ChEBI CHEBI:192470

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

Density:
Boiling Point: 472.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 80.6±6.0 kJ/mol
Flash Point: 239.7±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.51
ACD/LogD (pH 5.5): -4.95
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.59
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 125 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) =  -1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  454.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  300.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.12E-010  (Modified Grain method)
    Subcooled liquid VP: 3.71E-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):  2.061e+004
       log Kow used: -1.26 (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 :   3.17E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.328E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.26  (KowWin est)
  Log Kaw used:  -15.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2346
   Biowin2 (Non-Linear Model)     :   0.9958
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0783  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2118  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5369
   Biowin6 (MITI Non-Linear Model):   0.3192
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5022
 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):  4.95E-005 Pa (3.71E-007 mm Hg)
  Log Koa (Koawin est  ): 14.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0606 
       Octanol/air (Koa) model:  104 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.687 
       Mackay model           :  0.829 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.3426 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.758 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.27
      Log Koc:  1.403 

 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: -1.26 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.722E+014  hours   (1.134E+013 days)
    Half-Life from Model Lake :  2.97E+015  hours   (1.237E+014 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       4.82e-010       3.04         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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