ChemSpider 2D Image | Pyrazinamine | C4H5N3

Pyrazinamine

  • Molecular FormulaC4H5N3
  • Average mass95.103 Da
  • Monoisotopic mass95.048347 Da
  • ChemSpider ID71088

More details:






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

225-748-7 [EINECS]
2-AMINOPYRAZINE
2-Pyrazinamin [German] [ACD/IUPAC Name]
2-Pyrazinamine [ACD/Index Name] [ACD/IUPAC Name]
2-Pyrazinamine [French] [ACD/Index Name] [ACD/IUPAC Name]
3-aminopyrazine
5049-61-6 [RN]
Aminopyrazine
Pyrazin-2-amin
Pyrazin-2-Amine
More...

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

MFCD00006137 [DBID]
09332_FLUKA [DBID]
89132_FLUKA [DBID]
A76958_ALDRICH [DBID]
AC-907/25014024 [DBID]
AI3-60202 [DBID]
AIDS021254 [DBID]
AIDS-021254 [DBID]
CCRIS 4693 [DBID]
ENT 60202 [DBID]
More...

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 250.9±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.8±3.0 kJ/mol
    Flash Point: 129.1±9.0 °C
    Index of Refraction: 1.598
    Molar Refractivity: 26.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 0.15
    ACD/LogD (pH 5.5): 0.18
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 29.65
    ACD/LogD (pH 7.4): 0.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 29.80
    Polar Surface Area: 52 Å2
    Polarizability: 10.6±0.5 10-24cm3
    Surface Tension: 64.4±3.0 dyne/cm
    Molar Volume: 78.2±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) =  -0.12
        Log Kow (Exper. database match) =  -0.07
           Exper. Ref:  Hansch,C & Leo,A (1985)
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  202.92  (Adapted Stein & Brown method)
        Melting Pt (deg C):  32.23  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.246  (Modified Grain method)
        Subcooled liquid VP: 0.286 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):  1.386e+005
           log Kow used: -0.07 (expkow database)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1e+006 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aromatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.03E-009  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  2.221E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  -0.07  (exp database)
      Log Kaw used:  -7.376  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  7.306
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4685
       Biowin2 (Non-Linear Model)     :   0.4381
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.8541  (weeks       )
       Biowin4 (Primary Survey Model) :   3.6021  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2962
       Biowin6 (MITI Non-Linear Model):   0.2524
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2720
     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):  38.1 Pa (0.286 mm Hg)
      Log Koa (Koawin est  ): 7.306
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  7.87E-008 
           Octanol/air (Koa) model:  4.97E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  2.84E-006 
           Mackay model           :  6.29E-006 
           Octanol/air (Koa) model:  0.000397 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  12.6978 E-12 cm3/molecule-sec
          Half-Life =     0.842 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    10.108 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 4.57E-006 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  4.854
          Log Koc:  0.686 
    
     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: -0.07 (expkow database)
    
     Volatilization from Water:
        Henry LC:  1.03E-009 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 5.543E+005  hours   (2.31E+004 days)
        Half-Life from Model Lake : 6.047E+006  hours   (2.52E+005 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       0.0239          20.2         1000       
       Water     38.6            360          1000       
       Soil      61.3            720          1000       
       Sediment  0.0712          3.24e+003    0          
         Persistence Time: 578 hr
    
    
    
    
                        

    Click to predict properties on the Chemicalize site






    Advertisement