ChemSpider 2D Image | Pyrazine-2-carboximidohydrazide | C5H7N5

Pyrazine-2-carboximidohydrazide

  • Molecular FormulaC5H7N5
  • Average mass137.143 Da
  • Monoisotopic mass137.070145 Da
  • ChemSpider ID2078920

More details:

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

2-Pyrazincarboximidohydrazid [German] [ACD/IUPAC Name]
2-Pyrazinecarboximidic acid, hydrazide [ACD/Index Name]
2-Pyrazinecarboximidohydrazide
2-Pyrazinecarboximidohydrazide [French] [ACD/IUPAC Name]
Pyrazine-2-carboximidohydrazide [ACD/IUPAC Name]
T6N DNJ BYUM&MZ [WLN]
(Z)-N`-AMINOPYRAZINE-2-CARBOXIMIDAMIDE
18107-03-4 [RN]
MFCD00833100 [MDL number]
N'-aminopyrazine-2-carboximidamide
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 274.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 119.7±28.2 °C
Index of Refraction: 1.712
Molar Refractivity: 36.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.39
ACD/LogD (pH 5.5): -0.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.50
ACD/LogD (pH 7.4): -0.74
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.39
Polar Surface Area: 88 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 70.0±7.0 dyne/cm
Molar Volume: 92.0±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) =  -1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00248  (Modified Grain method)
    Subcooled liquid VP: 0.00866 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: -1.92 (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:
       Benzyl Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.15E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.475E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.92  (KowWin est)
  Log Kaw used:  -11.770  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6823
   Biowin2 (Non-Linear Model)     :   0.7429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6499  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3288
   Biowin6 (MITI Non-Linear Model):   0.2548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 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):  1.15 Pa (0.00866 mm Hg)
  Log Koa (Koawin est  ): 9.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  0.00174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.38E-005 
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  0.122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5067 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  128.6
      Log Koc:  2.109 

 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: -1.92 (estimated)

 Volatilization from Water:
    Henry LC:  4.15E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.652E+010  hours   (6.884E+008 days)
    Half-Life from Model Lake : 1.802E+011  hours   (7.51E+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       9.78e-007       11.9         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement