ChemSpider 2D Image | 2,6-Dibromo-3,5-dimethoxypyrazine | C6H6Br2N2O2

2,6-Dibromo-3,5-dimethoxypyrazine

  • Molecular FormulaC6H6Br2N2O2
  • Average mass297.932 Da
  • Monoisotopic mass295.879578 Da
  • ChemSpider ID4462618

More details:

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

2,6-Dibrom-3,5-dimethoxypyrazin [German] [ACD/IUPAC Name]
2,6-Dibromo-3,5-dimethoxypyrazine [ACD/IUPAC Name]
2,6-Dibromo-3,5-diméthoxypyrazine [French] [ACD/IUPAC Name]
Pyrazine, 2,6-dibromo-3,5-dimethoxy- [ACD/Index Name]
2,6-Dibromo-3,5-dimethoxy-pyrazine
889975-08-0 [RN]

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

A3979/0169467 [DBID]
ZINC04753670 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.9±0.1 g/cm3
    Boiling Point: 272.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 49.1±3.0 kJ/mol
    Flash Point: 118.8±25.9 °C
    Index of Refraction: 1.569
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.85
    ACD/LogD (pH 5.5): 2.96
    ACD/BCF (pH 5.5): 105.47
    ACD/KOC (pH 5.5): 976.73
    ACD/LogD (pH 7.4): 2.96
    ACD/BCF (pH 7.4): 105.47
    ACD/KOC (pH 7.4): 976.73
    Polar Surface Area: 44 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 156.3±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) =  3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  300.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000339  (Modified Grain method)
    Subcooled liquid VP: 0.00185 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):  9.213
       log Kow used: 3.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1052 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.442E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.67  (KowWin est)
  Log Kaw used:  -5.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.928
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6488
   Biowin2 (Non-Linear Model)     :   0.4797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1525  (months      )
   Biowin4 (Primary Survey Model) :   3.2651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5506
   Biowin6 (MITI Non-Linear Model):   0.4045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0330
 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):  0.247 Pa (0.00185 mm Hg)
  Log Koa (Koawin est  ): 8.928
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.22E-005 
       Octanol/air (Koa) model:  0.000208 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000439 
       Mackay model           :  0.000972 
       Octanol/air (Koa) model:  0.0164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.9573 E-12 cm3/molecule-sec
      Half-Life =     2.703 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    32.434 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000706 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.84
      Log Koc:  1.395 

 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 = 2.128 (BCF = 134.3)
       log Kow used: 3.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7488  hours   (312 days)
    Half-Life from Model Lake : 8.183E+004  hours   (3409 days)

 Removal In Wastewater Treatment:
    Total removal:              17.52  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.29  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.373           64.9         1000       
   Water     11              1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  1.45            1.3e+004     0          
     Persistence Time: 2.22e+003 hr

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