ChemSpider 2D Image | 2-(1H-Pyrazol-4-yl)pyrazine | C7H6N4

2-(1H-Pyrazol-4-yl)pyrazine

  • Molecular FormulaC7H6N4
  • Average mass146.149 Da
  • Monoisotopic mass146.059250 Da
  • ChemSpider ID3592462

More details:

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

2-(1H-Pyrazol-4-yl)pyrazin [German] [ACD/IUPAC Name]
2-(1H-Pyrazol-4-yl)pyrazine [ACD/IUPAC Name]
2-(1H-Pyrazol-4-yl)pyrazine [French] [ACD/IUPAC Name]
849924-97-6 [RN]
Pyrazine, 2-(1H-pyrazol-4-yl)- [ACD/Index Name]
[849924-97-6] [RN]
2-(1H-Pyrazol-4-yl)-1,4-diazine
2-(1H-PYRAZOL-4-YL)PYRAZINE|2-(1H-PYRAZOL-4-YL)PYRAZINE
2-pyrazol-4-ylpyrazine
4-(Pyrazin-2-yl)-1H-pyrazole
More...

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

MFCD02579320 [DBID]
Peakdale1_002055 [DBID]
ZINC01502381 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 378.8±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 216.0±11.5 °C
Index of Refraction: 1.619
Molar Refractivity: 39.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.10
ACD/LogD (pH 5.5): 0.47
ACD/BCF (pH 5.5): 1.35
ACD/KOC (pH 5.5): 43.12
ACD/LogD (pH 7.4): 0.47
ACD/BCF (pH 7.4): 1.35
ACD/KOC (pH 7.4): 43.09
Polar Surface Area: 54 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 67.2±3.0 dyne/cm
Molar Volume: 112.7±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) =  -0.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  120.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.79E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000332 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):  6073
       log Kow used: -0.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2986e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.200E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.23  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.971
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6780
   Biowin2 (Non-Linear Model)     :   0.7178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8762  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3184
   Biowin6 (MITI Non-Linear Model):   0.2511
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3589
 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):  0.0443 Pa (0.000332 mm Hg)
  Log Koa (Koawin est  ): 7.971
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E-005 
       Octanol/air (Koa) model:  2.3E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00244 
       Mackay model           :  0.00539 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.9402 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.039 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.81
      Log Koc:  1.600 

 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: -0.23 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.596E+006  hours   (1.915E+005 days)
    Half-Life from Model Lake : 5.014E+007  hours   (2.089E+006 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       0.0036          4.08         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

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