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ChemSpider 2D Image | Zarzissine | C5H5N5

Zarzissine

  • Molecular FormulaC5H5N5
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5292689

More details:

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

1H-Imidazo[4,5-b]pyrazin-2-amin [German] [ACD/IUPAC Name]
1H-Imidazo[4,5-b]pyrazin-2-amine [French] [ACD/Index Name] [ACD/IUPAC Name]
1H-IMIDAZO[4,5-B]PYRAZIN-2-AMINE [ACD/Index Name] [ACD/IUPAC Name]
361382-81-2 [RN]
Zarzissine
2-amino-imidazo(4,5-b)pyrazine
CMLDBU00003529
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL450395/
MFCD08669463

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) =  -1.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-007  (Modified Grain method)
    Subcooled liquid VP: 1.71E-005 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):  4.335e+004
       log Kow used: -1.18 (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:
       Aromatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.437E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.18  (KowWin est)
  Log Kaw used:  -11.542  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.362
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4495
   Biowin2 (Non-Linear Model)     :   0.3064
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7656  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1689
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3674
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00228 Pa (1.71E-005 mm Hg)
  Log Koa (Koawin est  ): 10.362
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.00565 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0454 
       Mackay model           :  0.0952 
       Octanol/air (Koa) model:  0.311 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.0000 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0703 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.96
      Log Koc:  1.278 

 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: -1.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.695E+009  hours   (4.04E+008 days)
    Half-Life from Model Lake : 1.058E+011  hours   (4.407E+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       1.75e-006       1.28         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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