ChemSpider 2D Image | (1Z)-5-(Allylamino)-6-{[(4Z)-1-carboxy-5-diazonio-4-hydroxy-4-penten-1-yl]amino}-2-hydroxy-6-oxo-1-hexene-1-diazonium | C15H22N6O5

(1Z)-5-(Allylamino)-6-{[(4Z)-1-carboxy-5-diazonio-4-hydroxy-4-penten-1-yl]amino}-2-hydroxy-6-oxo-1-hexene-1-diazonium

  • Molecular FormulaC15H22N6O5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5289291
  • Charge - Charge

    Double-bond stereo - Double-bond stereo


More details:






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

(1Z)-5-(Allylamino)-6-{[(4Z)-1-carboxy-5-diazonio-4-hydroxy-4-penten-1-yl]amino}-2-hydroxy-6-oxo-1-hexen-1-diazonium [German] [ACD/IUPAC Name]
(1Z)-5-(Allylamino)-6-{[(4Z)-1-carboxy-5-diazonio-4-hydroxy-4-penten-1-yl]amino}-2-hydroxy-6-oxo-1-hexene-1-diazonium [ACD/IUPAC Name]
(1Z)-5-(Allylamino)-6-{[(4Z)-1-carboxy-5-diazonio-4-hydroxy-4-pentén-1-yl]amino}-2-hydroxy-6-oxo-1-hexène-1-diazonium [French] [ACD/IUPAC Name]
1-Hexene-1-diazonium, 6-[[(4Z)-1-carboxy-5-diazonio-4-hydroxy-4-penten-1-yl]amino]-2-hydroxy-6-oxo-5-(2-propen-1-ylamino)-, (1Z)- [ACD/Index Name]

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

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) =  0.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  975.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.67E-031  (Modified Grain method)
    Subcooled liquid VP: 4.95E-027 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):  976.3
       log Kow used: 0.82 (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 :   3.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.938E-034 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.82  (KowWin est)
  Log Kaw used:  -17.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.622
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.6349
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0932  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2989  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5195
   Biowin6 (MITI Non-Linear Model):   0.0737
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2453
 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):  6.6E-025 Pa (4.95E-027 mm Hg)
  Log Koa (Koawin est  ): 18.622
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.55E+018 
       Octanol/air (Koa) model:  1.03E+006 
   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 = 240.7386 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.533 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.475000 E-17 cm3/molecule-sec
      Half-Life =     0.330 Days (at 7E11 mol/cm3)
      Half-Life =      7.915 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: 0.82 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.903E+016  hours   (1.21E+015 days)
    Half-Life from Model Lake : 3.167E+017  hours   (1.32E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.115           0.94         1000       
   Water     43.7            360          1000       
   Soil      56.1            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 374 hr




                    

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