ChemSpider 2D Image | (methoxy)methylpyrazine | C6H8N2O

(methoxy)methylpyrazine

  • Molecular FormulaC6H8N2O
  • Average mass124.141 Da
  • Monoisotopic mass124.063660 Da
  • ChemSpider ID101454

More details:






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

(methoxy)methylpyrazine
2-(Methoxymethyl)pyrazin [German] [ACD/IUPAC Name]
2-(Methoxymethyl)pyrazine [ACD/IUPAC Name]
2-(Méthoxyméthyl)pyrazine [French] [ACD/IUPAC Name]
264-168-9 [EINECS]
Pyrazine, 2-(methoxymethyl)- [ACD/Index Name]
Pyrazine, methoxymethyl-
239089-21-5 [RN]
2-METHOXY-3(5/6)-METHYL PYRAZINE
2-METHOXY-3-METHYLPYRAZINE,70-90%, BALANCE 10 -30% 2-METHOXY-6-METHYLPYRAZINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 169.5±25.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.9±3.0 kJ/mol
Flash Point: 59.2±12.8 °C
Index of Refraction: 1.498
Molar Refractivity: 33.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.54
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.62
ACD/KOC (pH 5.5): 69.35
ACD/LogD (pH 7.4): 0.85
ACD/BCF (pH 7.4): 2.62
ACD/KOC (pH 7.4): 69.35
Polar Surface Area: 35 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 41.4±3.0 dyne/cm
Molar Volume: 115.1±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.584  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.673e+005
       log Kow used: -0.28 (estimated)
       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 :   3.77E-008  atm-m3/mole
   Group Method:   1.04E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.702E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -5.812  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.532
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3411
   Biowin2 (Non-Linear Model)     :   0.1012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9162  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6589  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3137
   Biowin6 (MITI Non-Linear Model):   0.2870
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2056
 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):  70.9 Pa (0.532 mm Hg)
  Log Koa (Koawin est  ): 5.532
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.23E-008 
       Octanol/air (Koa) model:  8.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.53E-006 
       Mackay model           :  3.38E-006 
       Octanol/air (Koa) model:  6.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.0985 E-12 cm3/molecule-sec
      Half-Life =     1.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.082 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.46E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.633
      Log Koc:  0.751 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.73E+004  hours   (721 days)
    Half-Life from Model Lake : 1.889E+005  hours   (7870 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       0.716           36.2         1000       
   Water     40.5            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0744          3.24e+003    0          
     Persistence Time: 511 hr




                    

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