ChemSpider 2D Image | 3-Amino-N-(2-pyridinyl)-2-pyrazinecarboxamide | C10H9N5O

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

  • Molecular FormulaC10H9N5O
  • Average mass215.211 Da
  • Monoisotopic mass215.080704 Da
  • ChemSpider ID9358590

More details:

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

2-Pyrazinecarboxamide, 3-amino-N-2-pyridinyl- [ACD/Index Name]
3-Amino-N-(2-pyridinyl)-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
3-Amino-N-(2-pyridinyl)-2-pyrazinecarboxamide [ACD/IUPAC Name]
3-Amino-N-(2-pyridinyl)-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
3-amino-N-(pyridin-2-yl)pyrazine-2-carboxamide
3-amino-N-2-pyridinyl-2-Pyrazinecarboxamide
3-Amino-pyrazine-2-carboxylic acid pyridin-2-ylamide
848187-29-1 [RN]
CHEMBL361116
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL361116/
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 370.9±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 178.1±27.9 °C
Index of Refraction: 1.720
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 2.67
ACD/KOC (pH 5.5): 70.22
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.67
ACD/KOC (pH 7.4): 70.24
Polar Surface Area: 94 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 84.2±3.0 dyne/cm
Molar Volume: 150.3±3.0 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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  183.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.25E-008  (Modified Grain method)
    Subcooled liquid VP: 1.01E-006 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):  1383
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67899 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.607E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -16.903  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.563
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4669
   Biowin2 (Non-Linear Model)     :   0.2888
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0566
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0589
 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):  0.000135 Pa (1.01E-006 mm Hg)
  Log Koa (Koawin est  ): 18.563
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0223 
       Octanol/air (Koa) model:  8.97E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.446 
       Mackay model           :  0.641 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9313 E-12 cm3/molecule-sec
      Half-Life =     0.768 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.213 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.543 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  65.07
      Log Koc:  1.813 

 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 = 0.582 (BCF = 3.815)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.807E+015  hours   (1.17E+014 days)
    Half-Life from Model Lake : 3.062E+016  hours   (1.276E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       6.94e-012       18.4         1000       
   Water     29.7            900          1000       
   Soil      70.2            1.8e+003     1000       
   Sediment  0.0832          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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