ChemSpider 2D Image | Methyl 3,5-dichloro-2-pyrazinecarboxylate | C6H4Cl2N2O2

Methyl 3,5-dichloro-2-pyrazinecarboxylate

  • Molecular FormulaC6H4Cl2N2O2
  • Average mass207.014 Da
  • Monoisotopic mass205.964981 Da
  • ChemSpider ID11532190

More details:

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

2-Pyrazinecarboxylic acid, 3,5-dichloro-, methyl ester [ACD/Index Name]
3,5-Dichloro-2-pyrazinecarboxylate de méthyle [French] [ACD/IUPAC Name]
330786-09-9 [RN]
Methyl 3,5-dichloro-2-pyrazinecarboxylate [ACD/IUPAC Name]
Methyl 3,5-dichloropyrazine-2-carboxylate
Methyl-3,5-dichlor-2-pyrazincarboxylat [German] [ACD/IUPAC Name]
3,5-Dichloro-pyrazine-2-carboxylic acid methyl ester

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


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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 269.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 50.8±3.0 kJ/mol
    Flash Point: 116.8±25.9 °C
    Index of Refraction: 1.552
    Molar Refractivity: 44.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.19
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.57
    ACD/KOC (pH 5.5): 118.91
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.57
    ACD/KOC (pH 7.4): 118.91
    Polar Surface Area: 52 Å2
    Polarizability: 17.4±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 137.7±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) =  1.06
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  271.69  (Adapted Stein & Brown method)
        Melting Pt (deg C):  78.97  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00265  (Modified Grain method)
        Subcooled liquid VP: 0.00866 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):  4965
           log Kow used: 1.06 (estimated)
           no-melting pt equation used
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  7089 mg/L
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   4.11E-005  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.454E-007 atm-m3/mole
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.06  (KowWin est)
      Log Kaw used:  -2.775  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  3.835
          Log Koa (experimental database):  None
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.4583
       Biowin2 (Non-Linear Model)     :   0.5294
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.4687  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.4473  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4610
       Biowin6 (MITI Non-Linear Model):   0.2136
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.0284
     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):  1.15 Pa (0.00866 mm Hg)
      Log Koa (Koawin est  ): 3.835
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  2.6E-006 
           Octanol/air (Koa) model:  1.68E-009 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  9.38E-005 
           Mackay model           :  0.000208 
           Octanol/air (Koa) model:  1.34E-007 
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   0.2542 E-12 cm3/molecule-sec
          Half-Life =    42.083 Days (12-hr day; 1.5E6 OH/cm3)
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000151 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  22.5
          Log Koc:  1.352 
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
      Kb Half-Life at pH 8:     200.670  days   
      Kb Half-Life at pH 7:       5.494  years  
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.120 (BCF = 1.317)
           log Kow used: 1.06 (estimated)
     Volatilization from Water:
        Henry LC:  4.11E-005 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:      21.96  hours
        Half-Life from Model Lake :      360.3  hours   (15.01 days)
     Removal In Wastewater Treatment:
        Total removal:               4.03  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  percent
        Total to Air:                2.18  percent
          (using 10000 hr Bio P,A,S)
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       9.52            1.01e+003    1000       
       Water     45.9            900          1000       
       Soil      44.5            1.8e+003     1000       
       Sediment  0.0981          8.1e+003     0          
         Persistence Time: 500 hr

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