ChemSpider 2D Image | 2-Methoxy-3,5-dimethylpyrazine | C7H10N2O

2-Methoxy-3,5-dimethylpyrazine

  • Molecular FormulaC7H10N2O
  • Average mass138.167 Da
  • Monoisotopic mass138.079315 Da
  • ChemSpider ID4934595

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

2-Methoxy-3,5-dimethylpyrazin [German] [ACD/IUPAC Name]
2-Methoxy-3,5-dimethylpyrazine [ACD/IUPAC Name]
2-Méthoxy-3,5-diméthylpyrazine [French] [ACD/IUPAC Name]
92508-08-2 [RN]
Pyrazine, 2-methoxy-3,5-dimethyl- [ACD/Index Name]
[92508-08-2] [RN]
2,6-dimethyl-3-methoxypyrazine
2-methoxy-3,5-dimethyl-pyrazine
2-Methoxy-3,5-dimethylpyrimidine
2-Methoxy-3,5-dimethylpyrimidine, 9CI
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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: 1.0±0.1 g/cm3
    Boiling Point: 177.7±35.0 °C at 760 mmHg
    Vapour Pressure: 1.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.7±3.0 kJ/mol
    Flash Point: 62.2±15.6 °C
    Index of Refraction: 1.497
    Molar Refractivity: 38.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.67
    ACD/LogD (pH 5.5): 1.72
    ACD/BCF (pH 5.5): 11.98
    ACD/KOC (pH 5.5): 205.87
    ACD/LogD (pH 7.4): 1.72
    ACD/BCF (pH 7.4): 11.98
    ACD/KOC (pH 7.4): 205.92
    Polar Surface Area: 35 Å2
    Polarizability: 15.4±0.5 10-24cm3
    Surface Tension: 37.4±3.0 dyne/cm
    Molar Volume: 132.4±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  34.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.163  (Modified Grain method)
    Subcooled liquid VP: 0.2 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):  1633
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.92E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.815E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -4.105  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.115
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9230
   Biowin2 (Non-Linear Model)     :   0.9884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6860  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5885  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.6487
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0956
 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):  26.7 Pa (0.2 mm Hg)
  Log Koa (Koawin est  ): 6.115
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.12E-007 
       Octanol/air (Koa) model:  3.2E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.06E-006 
       Mackay model           :  9E-006 
       Octanol/air (Koa) model:  2.56E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.4575 E-12 cm3/molecule-sec
      Half-Life =     4.352 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    52.229 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.53E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.18
      Log Koc:  1.534 

 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 = 0.849 (BCF = 7.057)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.92E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      359.6  hours   (14.99 days)
    Half-Life from Model Lake :       4022  hours   (167.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.16  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.29            104          1000       
   Water     29.8            900          1000       
   Soil      67.7            1.8e+003     1000       
   Sediment  0.117           8.1e+003     0          
     Persistence Time: 854 hr

    Click to predict properties on the Chemicalize site


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