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Search term: MF = 'C_{14}H_{12}N_{4}'
ChemSpider 2D Image | MFCD00006121 | C14H12N4

MFCD00006121

  • Molecular FormulaC14H12N4
  • Average mass236.272 Da
  • Monoisotopic mass236.106201 Da
  • ChemSpider ID81874

More details:

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

2,3-bis(2'-pyridyl)-5,6-dihydropyrazine
2,3-Dihydro-5,6-di-2-pyridinylpyrazine
246-560-1 [EINECS]
25005-95-2 [RN]
5,6-Di(2-pyridinyl)-2,3-dihydropyrazin [German] [ACD/IUPAC Name]
5,6-Di(2-pyridinyl)-2,3-dihydropyrazine [ACD/IUPAC Name]
5,6-Di(2-pyridinyl)-2,3-dihydropyrazine [French] [ACD/IUPAC Name]
5,6-Di(pyridin-2-yl)-2,3-dihydropyrazine
MFCD00006121
Pyrazine, 2,3-dihydro-5,6-di-2-pyridinyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00057712 [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: 429.9±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 65.9±3.0 kJ/mol
Flash Point: 213.8±28.2 °C
Index of Refraction: 1.672
Molar Refractivity: 71.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.05
ACD/LogD (pH 5.5): 1.25
ACD/BCF (pH 5.5): 5.23
ACD/KOC (pH 5.5): 113.34
ACD/LogD (pH 7.4): 1.25
ACD/BCF (pH 7.4): 5.30
ACD/KOC (pH 7.4): 114.79
Polar Surface Area: 51 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 191.3±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.54E-006  (Modified Grain method)
    Subcooled liquid VP: 3.23E-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):  5.93
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.385 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.074E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -10.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.368
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3259
   Biowin2 (Non-Linear Model)     :   0.0260
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2487  (months      )
   Biowin4 (Primary Survey Model) :   3.4694  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1147
 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):  0.00431 Pa (3.23E-005 mm Hg)
  Log Koa (Koawin est  ): 14.368
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000697 
       Octanol/air (Koa) model:  57.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0245 
       Mackay model           :  0.0528 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9279 E-12 cm3/molecule-sec
      Half-Life =     2.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.677 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0387 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9591
      Log Koc:  3.982 

 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 = 2.615 (BCF = 411.8)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.306E+008  hours   (1.794E+007 days)
    Half-Life from Model Lake : 4.698E+009  hours   (1.957E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       9.77e-006       65.4         1000       
   Water     8.06            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.98            1.3e+004     0          
     Persistence Time: 3.01e+003 hr

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