ChemSpider 2D Image | 3-Amino-N-(diaminomethylene)-2-pyrazinecarboxamide | C6H8N6O

3-Amino-N-(diaminomethylene)-2-pyrazinecarboxamide

  • Molecular FormulaC6H8N6O
  • Average mass180.167 Da
  • Monoisotopic mass180.075958 Da
  • ChemSpider ID2300454

More details:






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

2-Pyrazinecarboxamide, 3-amino-N-(diaminomethylene)- [ACD/Index Name]
3-Amino-N-(diaminomethylen)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(diaminomethylene)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-N-(diaminométhylène)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
14559-68-3 [RN]
3-Amino-2-pyrazinoylguanidine
3-amino-N-[(E)-amino(imino)methyl]pyrazine-2-carboxamide
3-amino-pyrazinoylguanidine
3-Aminopyrazinoylguanidine
3-Apzg
More...

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

Density: 1.8±0.1 g/cm3
Boiling Point: 499.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 255.6±31.5 °C
Index of Refraction: 1.791
Molar Refractivity: 43.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 0.18
ACD/LogD (pH 5.5): -0.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.65
ACD/LogD (pH 7.4): -0.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.69
Polar Surface Area: 133 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 92.6±7.0 dyne/cm
Molar Volume: 102.4±7.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  380.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.14E-006  (Modified Grain method)
    Subcooled liquid VP: 2.52E-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):  1e+006
       log Kow used: -2.03 (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
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.703E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.03  (KowWin est)
  Log Kaw used:  -18.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4280
   Biowin2 (Non-Linear Model)     :   0.1890
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6661  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4794  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0349
   Biowin6 (MITI Non-Linear Model):   0.0250
 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):  0.00336 Pa (2.52E-005 mm Hg)
  Log Koa (Koawin est  ): 16.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000893 
       Octanol/air (Koa) model:  1.95E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0312 
       Mackay model           :  0.0667 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  53.5752 E-12 cm3/molecule-sec
      Half-Life =     0.200 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.396 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.049 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.1
      Log Koc:  1.881 

 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: -2.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.738E+017  hours   (1.141E+016 days)
    Half-Life from Model Lake : 2.987E+018  hours   (1.245E+017 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       4.18e-014       4.79         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr




                    

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