ChemSpider 2D Image | 2-(Azidomethyl)pyrazine | C5H6N5

2-(Azidomethyl)pyrazine

  • Molecular FormulaC5H6N5
  • Average mass135.127 Da
  • Monoisotopic mass135.054489 Da
  • ChemSpider ID3662374

More details:

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

2-(Azidomethyl)pyrazin [German] [ACD/IUPAC Name]
2-(Azidomethyl)pyrazine [ACD/IUPAC Name]
2-(Azidométhyl)pyrazine [French] [ACD/IUPAC Name]
39204-48-3 [RN]
Pyrazine, 2-(azidomethyl)- [ACD/Index Name]
Azidomethylpyrazin
IMINO-(PYRAZIN-2-YLMETHYLIMINO)AZANIUM
MFCD14652832

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.14
ACD/LogD (pH 5.5): 1.14
ACD/BCF (pH 5.5): 4.37
ACD/KOC (pH 5.5): 99.97
ACD/LogD (pH 7.4): 1.14
ACD/BCF (pH 7.4): 4.37
ACD/KOC (pH 7.4): 99.97
Polar Surface Area: 38 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.03E-008  (Modified Grain method)
    Subcooled liquid VP: 2.27E-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):  1e+006
       log Kow used: -5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91002 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.38E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.080E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -5.91  (KowWin est)
  Log Kaw used:  -12.860  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8983  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6513  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2668
   Biowin6 (MITI Non-Linear Model):   0.2863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1048
 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):  0.000303 Pa (2.27E-006 mm Hg)
  Log Koa (Koawin est  ): 6.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00991 
       Octanol/air (Koa) model:  2.19E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.264 
       Mackay model           :  0.442 
       Octanol/air (Koa) model:  0.000175 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5055 E-12 cm3/molecule-sec
      Half-Life =     7.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    85.254 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.353 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -5.91 (estimated)

 Volatilization from Water:
    Henry LC:  3.38E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.021E+011  hours   (8.421E+009 days)
    Half-Life from Model Lake : 2.205E+012  hours   (9.187E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.17e-007       171          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement