ChemSpider 2D Image | Gly-Lys | C8H17N3O3

Gly-Lys

  • Molecular FormulaC8H17N3O3
  • Average mass203.239 Da
  • Monoisotopic mass203.126984 Da
  • ChemSpider ID2338331
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

Glycyl-L-lysin [German] [ACD/IUPAC Name]
Glycyl-L-lysine [ACD/IUPAC Name]
Glycyl-L-lysine [French] [ACD/IUPAC Name]
Gly-Lys
L-Lysine, glycyl- [ACD/Index Name]
(2S)-6-AMINO-2-(2-AMINOACETAMIDO)HEXANOIC ACID
(S)-6-Amino-2-(2-aminoacetamido)hexanoic acid
(S)-6-Amino-2-(2-amino-acetylamino)-hexanoic acid
997-62-6 [RN]
CHEMBL420061
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NChemBio.2007.11-comp8 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 477.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 81.3±6.0 kJ/mol
Flash Point: 242.8±28.7 °C
Index of Refraction: 1.520
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -1.86
ACD/LogD (pH 5.5): -5.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 118 Å2
Polarizability: 20.3±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 168.9±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) =  -1.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  299.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-010  (Modified Grain method)
    Subcooled liquid VP: 4.83E-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):  5.543e+004
       log Kow used: -1.67 (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 :   2.39E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.002E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.67  (KowWin est)
  Log Kaw used:  -16.010  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.340
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2413
   Biowin2 (Non-Linear Model)     :   0.9966
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1093  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2321  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6783
   Biowin6 (MITI Non-Linear Model):   0.5393
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7737
 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):  6.44E-005 Pa (4.83E-007 mm Hg)
  Log Koa (Koawin est  ): 14.340
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0466 
       Octanol/air (Koa) model:  53.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.627 
       Mackay model           :  0.788 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7954 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.708 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.01
      Log Koc:  1.205 

 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: -1.67 (estimated)

 Volatilization from Water:
    Henry LC:  2.39E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.492E+014  hours   (1.455E+013 days)
    Half-Life from Model Lake :  3.81E+015  hours   (1.587E+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       2.91e-010       3.34         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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