ChemSpider 2D Image | CS gas | C10H5ClN2

CS gas

  • Molecular FormulaC10H5ClN2
  • Average mass188.613 Da
  • Monoisotopic mass188.014130 Da
  • ChemSpider ID16644

More details:



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CS gas [Wiki]
(2-Chlorbenzyliden)malononitril [German] [ACD/IUPAC Name]
(2-Chlorobenzylidene)malononitrile [ACD/IUPAC Name]
(2-Chlorobenzylidène)malononitrile [French] [ACD/IUPAC Name]
(2-chlorobenzylidene)propanedinitrile
[(2-Chlorophenyl)methylene]propanedinitrile
[(2-chlorophenyl)methylidene]propanedinitrile
2-(2-Chlorobenzylidene)malononitrile
2698-41-1 [RN]
2-chlorobenzalmalononitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS136210 [DBID]
AIDS-136210 [DBID]
BRN 1866635 [DBID]
CCRIS 2377 [DBID]
HSDB 4346 [DBID]
NCI-C55118 [DBID]
NSC 542 [DBID]
NSC542 [DBID]
NSC637336 [DBID]
TL 238 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      white crystalline solid with a peppery smell Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with strong oxidizing agents. Combustible. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 178 mg kg-1, IPN-RAT LD50 48 mg kg-1, ORL-RBT LD50 143 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Danger Biosynth Q-100807
      GHS02; GHS04; GHS06; GHS09 Biosynth Q-100807
      H220; H280; H331; H410 Biosynth Q-100807
      P210; P261; P273; P311; P410+P403; P501 Biosynth Q-100807
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      1747 (estimated with error: 89) NIST Spectra mainlib_291200, replib_222412, replib_262108, replib_289462
      1516 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 2698411; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1555 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2698411; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Staples, E.J., Creating a compound library for chemical warfare agents for the ZNose, 2006.) NIST Spectra nist ri
      1516 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 2698411; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1564 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 1 min; CAS no: 2698411; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kostiainen, O., Gas Chromatography in Screening of Chemicals Related to the Chemical Weapons Convention, in Encyclopedia of Analytical Chemistry, Meyers, R.A., ed(s), John Wiley & Sons Ltd, Chichester, 2000, 963-979.) NIST Spectra nist ri
      1561.6 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 2698411; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Salehuddin, S.M., Study of chemical warfare agens by retention index method with dual-channel high resolution gas chromatography and high performance liquid chromatography, J. Bangladesh Acad. Sci., 21(2), 1997, 159-164.) NIST Spectra nist ri
      1562.09 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; End time: 1 min; Start time: 1 min; CAS no: 2698411; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Salehuddin, S.M., Study of chemical warfare agens by retention index method with dual-channel high resolution gas chromatography and high performance liquid chromatography, J. Bangladesh Acad. Sci., 21(2), 1997, 159-164.) NIST Spectra nist ri
      1554.28 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; Start time: 1 min; CAS no: 2698411; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kaipainen, A.; Kostiainen, O.; Riekkola, M.-L., Identification of chemical warfare agents in air samples using capillary column gas chromatography with three simultaneous detectors, J. Microcolumn Sep., 4, 1992, 245-251.) NIST Spectra nist ri
      1554.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 280 C; Start time: 1 min; CAS no: 2698411; Active phase: SE-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kaipainen, A.; Kostiainen, O.; Riekkola, M.-L., Identification of chemical warfare agents in air samples using capillary column gas chromatography with three simultaneous detectors, J. Microcolumn Sep., 4, 1992, 245-251.) NIST Spectra nist ri
      1555.1 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 300 C; Start time: 2 min; CAS no: 2698411; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri
      2483.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; End T: 250 C; End time: 5 min; Start time: 2 min; CAS no: 2698411; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'Agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of chemical warfare agents and simulants, J. Chromatogr., 331, 1985, 47-54.) NIST Spectra nist ri

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

Density: 1.3±0.1 g/cm3
Boiling Point: 312.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 148.0±18.0 °C
Index of Refraction: 1.624
Molar Refractivity: 51.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.35
ACD/LogD (pH 5.5): 2.58
ACD/BCF (pH 5.5): 53.92
ACD/KOC (pH 5.5): 604.23
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 53.92
ACD/KOC (pH 7.4): 604.23
Polar Surface Area: 48 Å2
Polarizability: 20.4±0.5 10-24cm3
Surface Tension: 56.5±3.0 dyne/cm
Molar Volume: 145.4±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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000208  (Modified Grain method)
    MP  (exp database):  95.5 deg C
    BP  (exp database):  312.5 deg C
    VP  (exp database):  3.40E-05 mm Hg at 20 deg C
    Subcooled liquid VP: 0.000169 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  119
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3141.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.338E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -6.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0893
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4110  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2799  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3395
   Biowin6 (MITI Non-Linear Model):   0.1032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0214
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 9.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.000339 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0264 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.5142 E-12 cm3/molecule-sec
      Half-Life =     3.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    36.524 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1727
      Log Koc:  3.237 

 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 = 1.426 (BCF = 26.67)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.883E+004  hours   (3285 days)
    Half-Life from Model Lake : 8.601E+005  hours   (3.584E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0761          72.1         1000       
   Water     14.3            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.195           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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