ChemSpider 2D Image | 5-Methyl-2-pyrazinamide | C6H7N3O

5-Methyl-2-pyrazinamide

  • Molecular FormulaC6H7N3O
  • Average mass137.139 Da
  • Monoisotopic mass137.058914 Da
  • ChemSpider ID2040801

More details:

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

2-Pyrazinecarboxamide, 5-methyl- [ACD/Index Name]
5521-57-3 [RN]
5-Methyl-2-pyrazinamide
5-Methyl-2-pyrazincarboxamid [German] [ACD/IUPAC Name]
5-Methyl-2-pyrazinecarboxamide [ACD/IUPAC Name]
5-Méthyl-2-pyrazinecarboxamide [French] [ACD/IUPAC Name]
5-methylpyrazine-2-carboxamide
[5521-57-3] [RN]
2-Carbamoyl-5-methylpyrazine
5-Methyl-pyrazine-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
ZINC02556459 [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: 307.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.9±27.9 °C
Index of Refraction: 1.567
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.09
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 19.10
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 19.10
Polar Surface Area: 69 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 59.3±3.0 dyne/cm
Molar Volume: 110.9±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) =  0.02
    Log Kow (Exper. database match) =  -0.25
       Exper. Ref:  Yamagami,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.78E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000733 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):  6891
       log Kow used: -0.25 (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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.32E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.299E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.25  (exp database)
  Log Kaw used:  -10.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9471
   Biowin2 (Non-Linear Model)     :   0.9870
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7670  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7868  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4887
   Biowin6 (MITI Non-Linear Model):   0.5000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2944
 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):  0.0977 Pa (0.000733 mm Hg)
  Log Koa (Koawin est  ): 10.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  0.00256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  0.17 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.6834 E-12 cm3/molecule-sec
      Half-Life =     3.986 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.833 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00178 (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: -0.25 (expkow database)

 Volatilization from Water:
    Henry LC:  1.32E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.194E+008  hours   (2.164E+007 days)
    Half-Life from Model Lake : 5.666E+009  hours   (2.361E+008 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       3.1e-005        95.7         1000       
   Water     38.7            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0712          3.24e+003    0          
     Persistence Time: 581 hr

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