ChemSpider 2D Image | 6-Methoxy-2-pyrazinecarbonitrile | C6H5N3O

6-Methoxy-2-pyrazinecarbonitrile

  • Molecular FormulaC6H5N3O
  • Average mass135.123 Da
  • Monoisotopic mass135.043259 Da
  • ChemSpider ID10437197

More details:

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

136309-07-4 [RN]
2-Pyrazinecarbonitrile, 6-methoxy- [ACD/Index Name]
6-Methoxy-2-pyrazincarbonitril [German] [ACD/IUPAC Name]
6-Methoxy-2-pyrazinecarbonitrile [ACD/IUPAC Name]
6-Méthoxy-2-pyrazinecarbonitrile [French] [ACD/IUPAC Name]
6-Methoxypyrazine-2-carbonitrile
6-Methoxy-pyrazine-2-carbonitrile
[136309-07-4] [RN]
2-Cyano-6-Methoxypyrazine
2-Cyano-6-Methoxypyrazine (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 228.8±40.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.5±3.0 kJ/mol
    Flash Point: 92.2±27.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 33.3±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.76
    ACD/LogD (pH 5.5): 0.60
    ACD/BCF (pH 5.5): 1.69
    ACD/KOC (pH 5.5): 50.64
    ACD/LogD (pH 7.4): 0.60
    ACD/BCF (pH 7.4): 1.69
    ACD/KOC (pH 7.4): 50.64
    Polar Surface Area: 59 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 61.0±5.0 dyne/cm
    Molar Volume: 108.3±5.0 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) =  1.01
    Log Kow (Exper. database match) =  0.95
       Exper. Ref:  Yamagami,C et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    Subcooled liquid VP: 0.0298 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):  7357
       log Kow used: 0.95 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2738e+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 :   1.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.263E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (exp database)
  Log Kaw used:  -6.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1221
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7601  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6647  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5939
   Biowin6 (MITI Non-Linear Model):   0.6085
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7437
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.97 Pa (0.0298 mm Hg)
  Log Koa (Koawin est  ): 7.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-007 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.73E-005 
       Mackay model           :  6.04E-005 
       Octanol/air (Koa) model:  0.000282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1616 E-12 cm3/molecule-sec
      Half-Life =     9.208 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   110.492 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.38E-005 (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: 0.95 (expkow database)

 Volatilization from Water:
    Henry LC:  1.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.478E+004  hours   (1866 days)
    Half-Life from Model Lake : 4.886E+005  hours   (2.036E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.329           221          1000       
   Water     35.3            360          1000       
   Soil      64.3            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 590 hr

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