ChemSpider 2D Image | Ethyl 3-chloro-2-pyrazinecarboxylate | C7H7ClN2O2

Ethyl 3-chloro-2-pyrazinecarboxylate

  • Molecular FormulaC7H7ClN2O2
  • Average mass186.596 Da
  • Monoisotopic mass186.019608 Da
  • ChemSpider ID552626

More details:






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

2-Pyrazinecarboxylic acid, 3-chloro-, ethyl ester [ACD/Index Name]
3-Chloro-2-pyrazinecarboxylate d'éthyle [French] [ACD/IUPAC Name]
3-Chloro-pyrazine-2-carboxylic acid ethyl ester
655247-45-3 [RN]
Ethyl 3-chloro-2-pyrazinecarboxylate [ACD/IUPAC Name]
Ethyl-3-chlor-2-pyrazincarboxylat [German] [ACD/IUPAC Name]
Ethyl-3-chloropyrazine-2-carboxylate
[655247-45-3] [RN]
3-Chloropyrazine-2-carboxylic acid ethyl ester
ethyl 3-chloropyrazine-2-carboxylate
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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: 1.3±0.1 g/cm3
    Boiling Point: 265.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.3±3.0 kJ/mol
    Flash Point: 114.1±25.9 °C
    Index of Refraction: 1.527
    Molar Refractivity: 43.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.82
    ACD/LogD (pH 5.5): 0.90
    ACD/BCF (pH 5.5): 2.87
    ACD/KOC (pH 5.5): 73.99
    ACD/LogD (pH 7.4): 0.90
    ACD/BCF (pH 7.4): 2.87
    ACD/KOC (pH 7.4): 73.99
    Polar Surface Area: 52 Å2
    Polarizability: 17.3±0.5 10-24cm3
    Surface Tension: 48.9±3.0 dyne/cm
    Molar Volume: 142.2±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) =  0.91
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  261.54  (Adapted Stein & Brown method)
        Melting Pt (deg C):  66.73  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00596  (Modified Grain method)
        Subcooled liquid VP: 0.0147 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):  8521
           log Kow used: 0.91 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  31948 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Esters
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.17E-006  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.717E-007 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.91  (KowWin est)
      Log Kaw used:  -4.320  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  5.230
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.6505
       Biowin2 (Non-Linear Model)     :   0.9186
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7204  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.6421  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5732
       Biowin6 (MITI Non-Linear Model):   0.5137
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.3612
     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):  1.96 Pa (0.0147 mm Hg)
      Log Koa (Koawin est  ): 5.230
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.53E-006 
           Octanol/air (Koa) model:  4.17E-008 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  5.53E-005 
           Mackay model           :  0.000122 
           Octanol/air (Koa) model:  3.33E-006 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =   1.7140 E-12 cm3/molecule-sec
          Half-Life =     6.240 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =    74.885 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 8.89E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  25.63
          Log Koc:  1.409 
    
     Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
      Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
      Kb Half-Life at pH 8:     212.462  days   
      Kb Half-Life at pH 7:       5.817  years  
    
     Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
       Log BCF from regression-based method = 0.500 (BCF = 3.162)
           log Kow used: 0.91 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.17E-006 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:        685  hours   (28.54 days)
        Half-Life from Model Lake :       7587  hours   (316.1 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.79  percent
        Total to Air:                0.07  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       3.33            150          1000       
       Water     47.8            900          1000       
       Soil      48.8            1.8e+003     1000       
       Sediment  0.0991          8.1e+003     0          
         Persistence Time: 658 hr
    
    
    
    
                        

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