ChemSpider 2D Image | 2-Bromo-5-methoxypyrazine | C5H5BrN2O

2-Bromo-5-methoxypyrazine

  • Molecular FormulaC5H5BrN2O
  • Average mass189.010 Da
  • Monoisotopic mass187.958511 Da
  • ChemSpider ID14395689

More details:

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

143250-10-6 [RN]
2-Brom-5-methoxypyrazin [German] [ACD/IUPAC Name]
2-Bromo-5-methoxypyrazine [ACD/IUPAC Name]
2-Bromo-5-méthoxypyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2-bromo-5-methoxy- [ACD/Index Name]
[143250-10-6] [RN]
2-Bromo-5-methoxy-1,4-diazine
2-bromo-5-methoxy-pyrazine
2-Bromo-5-Methoxypyrazine (en)
2-bromo-5-methoxypyrazine(wxc05838)
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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: 1.6±0.1 g/cm3
    Boiling Point: 208.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.7±3.0 kJ/mol
    Flash Point: 79.9±25.9 °C
    Index of Refraction: 1.547
    Molar Refractivity: 36.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.07
    ACD/LogD (pH 5.5): 1.57
    ACD/BCF (pH 5.5): 9.16
    ACD/KOC (pH 5.5): 169.88
    ACD/LogD (pH 7.4): 1.57
    ACD/BCF (pH 7.4): 9.16
    ACD/KOC (pH 7.4): 169.88
    Polar Surface Area: 35 Å2
    Polarizability: 14.6±0.5 10-24cm3
    Surface Tension: 46.3±3.0 dyne/cm
    Molar Volume: 116.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0684  (Modified Grain method)
    Subcooled liquid VP: 0.107 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):  1424
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29248 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.195E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -4.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.401
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6791
   Biowin2 (Non-Linear Model)     :   0.7099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5874  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4986  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.5383
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7437
 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):  14.3 Pa (0.107 mm Hg)
  Log Koa (Koawin est  ): 6.401
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-007 
       Octanol/air (Koa) model:  6.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-006 
       Mackay model           :  1.68E-005 
       Octanol/air (Koa) model:  4.94E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.5566 E-12 cm3/molecule-sec
      Half-Life =     6.871 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    82.455 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.68
      Log Koc:  1.315 

 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 = 0.691 (BCF = 4.91)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  6.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1285  hours   (53.55 days)
    Half-Life from Model Lake : 1.414E+004  hours   (589 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            165          1000       
   Water     32.2            900          1000       
   Soil      65.5            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 883 hr

    Click to predict properties on the Chemicalize site


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