ChemSpider 2D Image | (1E,5S)-5-Amino-5-carboxy-1-diazonio-1-penten-2-olate | C6H9N3O3

(1E,5S)-5-Amino-5-carboxy-1-diazonio-1-penten-2-olate

  • Molecular FormulaC6H9N3O3
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5293531

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1E,5S)-5-Amino-5-carboxy-1-diazonio-1-penten-2-olat [German] [ACD/IUPAC Name]
(1E,5S)-5-Amino-5-carboxy-1-diazonio-1-penten-2-olate [ACD/IUPAC Name]
(1E,5S)-5-Amino-5-carboxy-1-diazonio-1-pentén-2-olate [French] [ACD/IUPAC Name]
1-Pentene-1-diazonium, 5-amino-5-carboxy-2-hydroxy-, inner salt, (1E,5S)- [ACD/Index Name]
(E,5S)-5-amino-1-diazonio-6-hydroxy-6-oxohex-1-en-2-olate
6-Diazo-5-oxo-L-norleucine [ACD/IUPAC Name] [Wiki]
DON
L-DON

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

NSC-7365 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.51E-016  (Modified Grain method)
    Subcooled liquid VP: 3.19E-013 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):  1.28e+005
       log Kow used: -2.81 (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
       Diazoniums-acid
       Vinyl/Allyl Alcohols-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.81  (KowWin est)
  Log Kaw used:  -11.711  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2047
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3922  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2009  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6539
   Biowin6 (MITI Non-Linear Model):   0.5419
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8851
 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):  4.25E-011 Pa (3.19E-013 mm Hg)
  Log Koa (Koawin est  ): 8.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E+004 
       Octanol/air (Koa) model:  0.000195 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.0154 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.0056 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.380 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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: -2.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.614E+010  hours   (6.725E+008 days)
    Half-Life from Model Lake : 1.761E+011  hours   (7.336E+009 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       0.401           2.48         1000       
   Water     41.7            208          1000       
   Soil      57.8            416          1000       
   Sediment  0.0722          1.87e+003    0          
     Persistence Time: 254 hr

Click to predict properties on the Chemicalize site


Advertisement