ChemSpider 2D Image | N-(2-Pyrazinyl)isonicotinamide | C10H8N4O

N-(2-Pyrazinyl)isonicotinamide

  • Molecular FormulaC10H8N4O
  • Average mass200.197 Da
  • Monoisotopic mass200.069809 Da
  • ChemSpider ID1047346

More details:

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

4-Pyridinecarboxamide, N-2-pyrazinyl- [ACD/Index Name]
N-(2-Pyrazinyl)isonicotinamid [German] [ACD/IUPAC Name]
N-(2-Pyrazinyl)isonicotinamide [ACD/IUPAC Name]
N-(2-Pyrazinyl)isonicotinamide [French] [ACD/IUPAC Name]
N-(Pyrazin-2-yl)isonicotinamide
93906-19-5 [RN]
MFCD06005084
N-(pyrazin-2-yl)pyridine-4-carboxamide
N-2-pyrazinylisonicotinamide
N-pyrazin-2-yl-4-pyridylcarboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000066285 [DBID]
SDCCGMLS-0041475.P002 [DBID]
SMR000080709 [DBID]
ZINC01055886 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 292.4±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.2±3.0 kJ/mol
    Flash Point: 130.7±23.2 °C
    Index of Refraction: 1.667
    Molar Refractivity: 55.1±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -0.47
    ACD/LogD (pH 5.5): 0.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 33.93
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 33.88
    Polar Surface Area: 68 Å2
    Polarizability: 21.8±0.5 10-24cm3
    Surface Tension: 70.9±3.0 dyne/cm
    Molar Volume: 148.0±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) =  0.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  163.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-007  (Modified Grain method)
    Subcooled liquid VP: 1.11E-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):  1311
       log Kow used: 0.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  33537 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.66E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.419E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.25  (KowWin est)
  Log Kaw used:  -13.451  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.701
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7078
   Biowin2 (Non-Linear Model)     :   0.7719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4884  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7456  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2672
   Biowin6 (MITI Non-Linear Model):   0.1206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2413
 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):  0.00148 Pa (1.11E-005 mm Hg)
  Log Koa (Koawin est  ): 13.701
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00203 
       Octanol/air (Koa) model:  12.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0682 
       Mackay model           :  0.14 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.8019 E-12 cm3/molecule-sec
      Half-Life =     5.936 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.231 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.36
      Log Koc:  1.595 

 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: 0.25 (estimated)

 Volatilization from Water:
    Henry LC:  8.66E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.566E+011  hours   (3.986E+010 days)
    Half-Life from Model Lake : 1.044E+013  hours   (4.348E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.3e-008        142          1000       
   Water     45.3            900          1000       
   Soil      54.6            1.8e+003     1000       
   Sediment  0.0884          8.1e+003     0          
     Persistence Time: 988 hr

    Click to predict properties on the Chemicalize site


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