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]
Ethyl 3-chloro-2-pyrazinecarboxylate [ACD/IUPAC Name]
Ethyl-3-chlor-2-pyrazincarboxylat [German] [ACD/IUPAC Name]
[655247-45-3]
3-Chloropyrazine-2-carboxylic acid ethyl ester
3-Chloro-pyrazine-2-carboxylic acid ethyl ester
655247-45-3 [RN]
'655247-45-3
ethyl 3-chloropyrazine-2-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-06246]
    • Safety:

      20/21/22 Novochemy [NC-06246]
      20/21/36/37/39 Novochemy [NC-06246]
      GHS07; GHS09 Novochemy [NC-06246]
      H332; H403 Novochemy [NC-06246]
      P332+P313; P305+P351+P338 Novochemy [NC-06246]
      TBC SynQuest 4H58-5-2R
      Warning Novochemy [NC-06246]
      Xn Novochemy [NC-06246]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

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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