ChemSpider 2D Image | 6-Diazo-5-oxo-L-norleucine | C6H9N3O3

6-Diazo-5-oxo-L-norleucine

  • Molecular FormulaC6H9N3O3
  • Average mass171.154 Da
  • Monoisotopic mass171.064392 Da
  • ChemSpider ID16735775
  • defined stereocentres - 1 of 1 defined stereocentres


More details:



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

(S)-2-Amino-6-diazo-5-oxo-hexanoic acid
03J0H273KZ
157-03-9 [RN]
6-Diazo-5-oxo-L-norleucin [German] [ACD/IUPAC Name]
6-Diazo-5-oxo-L-norleucine [ACD/IUPAC Name] [Wiki]
6-Diazo-5-oxo-L-norleucine [French] [ACD/IUPAC Name]
L-Norleucine, 6-diazo-5-oxo- [ACD/Index Name]
Norleucine, 6-diazo-5-oxo, L-
Norleucine, 6-diazo-5-oxo-, L-
(E,5S)-5-amino-1-diazonio-6-hydroxy-6-keto-hex-1-en-2-olate
More...

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

AI3-26441 [DBID]
AIDS179275 [DBID]
AIDS-179275 [DBID]
BRN 1725815 [DBID]
D2141_SIGMA [DBID]
NCGC00013078 [DBID]
NCIMech_000302 [DBID]
NCIStruc1_000220 [DBID]
NCIStruc2_000175 [DBID]
NSC 7365 [DBID]
  • Miscellaneous
    • Chemical Class:

      A non-proteinogenic <stereo>L</stereo>-<stereo>alpha</stereo>-amino acid that is <stereo>L</stereo>-norleucine which is substituted at position 5 by an oxo group and at position 6 by a diazo group. It is as inhibitor of various glutamine-utilising enzymes. ChEBI CHEBI:138889

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -1.92
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 80 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) =  -10.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  566.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  316.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-013  (Modified Grain method)
    Subcooled liquid VP: 5.37E-010 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):  1e+006
       log Kow used: -10.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7812e+005 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 :   5.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.343E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -10.10  (KowWin est)
  Log Kaw used:  -16.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.524
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8989
   Biowin2 (Non-Linear Model)     :   0.8658
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1853  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0060  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5204
   Biowin6 (MITI Non-Linear Model):   0.5383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0908
 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):  7.16E-008 Pa (5.37E-010 mm Hg)
  Log Koa (Koawin est  ): 6.524
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  41.9 
       Octanol/air (Koa) model:  8.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  6.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9608 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.855 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: -10.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.32E+015  hours   (5.5E+013 days)
    Half-Life from Model Lake :  1.44E+016  hours   (6E+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       5.75e-008       5.71         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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