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Search term: MF = 'C_{14}H_{10}N_{4}'
ChemSpider 2D Image | MFCD00010434 | C14H10N4

MFCD00010434

  • Molecular FormulaC14H10N4
  • Average mass234.256 Da
  • Monoisotopic mass234.090546 Da
  • ChemSpider ID628158

More details:

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

2,3-BIS(2-PYRIDYL)PYRAZINE
2,3-Di(2-pyridinyl)pyrazin [German] [ACD/IUPAC Name]
2,3-Di(2-pyridinyl)pyrazine [ACD/IUPAC Name]
2,3-Di(2-pyridinyl)pyrazine [French] [ACD/IUPAC Name]
2,3-di(2-pyridyl)pyrazine
2,3-Di(pyridin-2-yl)pyrazine
2,3-Di-2-pyridinylpyrazine
2,3-Di-2-pyridylpyrazine
25005-96-3 [RN]
MFCD00010434
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

281646_ALDRICH [DBID]
Maybridge3_002934 [DBID]
ZINC00120268 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 361.6±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 159.5±19.5 °C
Index of Refraction: 1.620
Molar Refractivity: 67.8±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.73
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.43
ACD/KOC (pH 5.5): 173.46
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.43
ACD/KOC (pH 7.4): 173.46
Polar Surface Area: 52 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 192.9±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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  168.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-007  (Modified Grain method)
    Subcooled liquid VP: 6.38E-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):  3376
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  106.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.95E-014  atm-m3/mole
   Group Method:   5.35E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.945E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -11.919  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3269
   Biowin2 (Non-Linear Model)     :   0.0268
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0304
   Biowin6 (MITI Non-Linear Model):   0.0188
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1639
 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):  0.000851 Pa (6.38E-006 mm Hg)
  Log Koa (Koawin est  ): 13.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00353 
       Octanol/air (Koa) model:  2.51 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.113 
       Mackay model           :  0.22 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5710 E-12 cm3/molecule-sec
      Half-Life =     6.808 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    81.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.612E+004
      Log Koc:  4.417 

 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 = 0.140 (BCF = 1.381)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.95E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.038E+010  hours   (1.266E+009 days)
    Half-Life from Model Lake : 3.314E+011  hours   (1.381E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       4.36e-007       163          1000       
   Water     39.6            900          1000       
   Soil      60.4            1.8e+003     1000       
   Sediment  0.0853          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

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