ChemSpider 2D Image | (1Z,5S)-5-Amino-6-[(carboxymethyl)amino]-1-diazonio-6-oxo-1-hexen-2-olate | C8H12N4O4

(1Z,5S)-5-Amino-6-[(carboxymethyl)amino]-1-diazonio-6-oxo-1-hexen-2-olate

  • Molecular FormulaC8H12N4O4
  • Average mass228.205 Da
  • Monoisotopic mass228.085861 Da
  • ChemSpider ID4590771
  • 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

(1Z,5S)-5-Amino-6-[(carboxymethyl)amino]-1-diazonio-6-oxo-1-hexen-2-olat [German] [ACD/IUPAC Name]
(1Z,5S)-5-Amino-6-[(carboxymethyl)amino]-1-diazonio-6-oxo-1-hexen-2-olate [ACD/IUPAC Name]
(1Z,5S)-5-Amino-6-[(carboxyméthyl)amino]-1-diazonio-6-oxo-1-hexén-2-olate [French] [ACD/IUPAC Name]
1-Hexene-1-diazonium, 5-amino-6-[(carboxymethyl)amino]-2-hydroxy-6-oxo-, inner salt, (1Z,5S)- [ACD/Index Name]
6-Diazo-5-oxo-L-norleucylglycine [ACD/IUPAC Name]
78081-74-0 [RN]
Don-gly
Glycine, N-(6-diazo-5-oxo-L-norleucyl)-

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: 8
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations:
ACD/LogP:
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: 144 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) =  -1.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  665.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  331.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.11E-019  (Modified Grain method)
    Subcooled liquid VP: 1.2E-015 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):  2.842e+004
       log Kow used: -1.49 (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 :   3.17E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.362E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.49  (KowWin est)
  Log Kaw used:  -16.887  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3877
   Biowin2 (Non-Linear Model)     :   0.9984
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2119  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3240  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6602
   Biowin6 (MITI Non-Linear Model):   0.4592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3432
 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):  1.6E-013 Pa (1.2E-015 mm Hg)
  Log Koa (Koawin est  ): 15.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.88E+007 
       Octanol/air (Koa) model:  612 
   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 = 104.4450 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.229 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: -1.49 (estimated)

 Volatilization from Water:
    Henry LC:  3.17E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.796E+015  hours   (1.165E+014 days)
    Half-Life from Model Lake :  3.05E+016  hours   (1.271E+015 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       0.0145          2.23         1000       
   Water     39.4            360          1000       
   Soil      60.5            720          1000       
   Sediment  0.0721          3.24e+003    0          
     Persistence Time: 561 hr




                    

Click to predict properties on the Chemicalize site