ChemSpider 2D Image | 2,6-Dichloropyrazine | C4H2Cl2N2

2,6-Dichloropyrazine

  • Molecular FormulaC4H2Cl2N2
  • Average mass148.978 Da
  • Monoisotopic mass147.959503 Da
  • ChemSpider ID70868

More details:






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

2,6-Dichloropyrazine [ACD/IUPAC Name]
2,6-Dichloropyrazine [French] [ACD/IUPAC Name]
2,6-Dichlorpyrazin [German] [ACD/IUPAC Name]
225-316-8 [EINECS]
4774-14-5 [RN]
Pyrazine, 2,6-dichloro- [ACD/Index Name]
[4774-14-5]
14508-49-7 [RN]
2, 6-Dichloropyrazine
2,​6-​dichloropyrazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00006125 [DBID]
132497_ALDRICH [DBID]
AI3-61780 [DBID]
CCRIS 4693 [DBID]
ZINC02141061 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-White Powder Novochemy [NC-13078]
    • Safety:

      20/21/36/37/39 Novochemy [NC-13078]
      26-37 Alfa Aesar A11175
      36/37/38 Alfa Aesar A11175
      36/37/38 Novochemy [NC-13078]
      GHS07 Biosynth W-106064
      GHS07; GHS09 Novochemy [NC-13078]
      H304; H403 Novochemy [NC-13078]
      H315; H319; H335 Biosynth W-106064
      H315-H319-H335 Alfa Aesar A11175
      IRRITANT Matrix Scientific 005608
      Irritant SynQuest 56750, P911-A-45
      P261; P305+P351+P338 Biosynth W-106064
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11175
      P309+P311; P211; P242 Novochemy [NC-13078]
      R22 Novochemy [NC-13078]
      R36/37/38 SynQuest 56750, P911-A-45
      S22,S24/25,S36/37/39,S45 SynQuest 56750, P911-A-45
      Warning Alfa Aesar A11175
      Warning Biosynth W-106064
      Warning Novochemy [NC-13078]
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A11175
      Xi Abblis Chemicals AB1001200
  • Gas Chromatography
    • Retention Index (Kovats):

      1028 (estimated with error: 89) NIST Spectra mainlib_236813, replib_154790
    • Retention Index (Normal Alkane):

      1017 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 4774145; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Reichenbach, H.; Wagner-Dobler, I.; Schulz, S., Novel Pyrazines from the Myxobacterium Chondromyces crocatus and Marine Bacteria, Eur. J. Org. Chem., , 2005, 4141-4153.) NIST Spectra nist ri

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

Density: 1.5±0.1 g/cm3
Boiling Point: 187.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 83.8±11.5 °C
Index of Refraction: 1.559
Molar Refractivity: 32.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 13.47
ACD/KOC (pH 5.5): 223.92
ACD/LogD (pH 7.4): 1.79
ACD/BCF (pH 7.4): 13.47
ACD/KOC (pH 7.4): 223.92
Polar Surface Area: 26 Å2
Polarizability: 12.8±0.5 10-24cm3
Surface Tension: 51.5±3.0 dyne/cm
Molar Volume: 99.8±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) =  1.23
    Log Kow (Exper. database match) =  1.53
       Exper. Ref:  Yamagami,C & Takao,N (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.234  (Modified Grain method)
    MP  (exp database):  55-58 deg C
    Subcooled liquid VP: 0.443 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):  3784
       log Kow used: 1.53 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3407.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.212E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (exp database)
  Log Kaw used:  -0.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3118
   Biowin2 (Non-Linear Model)     :   0.0416
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4567  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3021  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2977
   Biowin6 (MITI Non-Linear Model):   0.1220
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1593
 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):  59.1 Pa (0.443 mm Hg)
  Log Koa (Koawin est  ): 2.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.08E-008 
       Octanol/air (Koa) model:  3.19E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.83E-006 
       Mackay model           :  4.06E-006 
       Octanol/air (Koa) model:  2.55E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1138 E-12 cm3/molecule-sec
      Half-Life =    93.975 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.95E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  47.05
      Log Koc:  1.673 

 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 = 0.478 (BCF = 3.007)
       log Kow used: 1.53 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00638 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.358  hours
    Half-Life from Model Lake :      117.2  hours   (4.881 days)

 Removal In Wastewater Treatment:
    Total removal:              71.70  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.78  percent
    Total to Air:               70.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       48              2.26e+003    1000       
   Water     46.9            900          1000       
   Soil      5.01            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 173 hr




                    

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