ChemSpider 2D Image | Sesquimustard | C6H12Cl2S2

Sesquimustard

  • Molecular FormulaC6H12Cl2S2
  • Average mass219.195 Da
  • Monoisotopic mass217.975739 Da
  • ChemSpider ID18025

More details:






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

1-Chlor-2-({2-[(2-chlorethyl)sulfanyl]ethyl}sulfanyl)ethan [German] [ACD/IUPAC Name]
1-Chloro-2-({2-[(2-chloroethyl)sulfanyl]ethyl}sulfanyl)ethane [ACD/IUPAC Name]
1-Chloro-2-({2-[(2-chloroéthyl)sulfanyl]éthyl}sulfanyl)éthane [French] [ACD/IUPAC Name]
Ethane, 1,2-bis[(2-chloroethyl)thio]- [ACD/Index Name]
Sesquimustard [Wiki]
1,2-BIS(2-CHLOROETHYL(THIO))ETHANE
1,2-bis(2-chloroethylsulfanyl)ethane
1,2-Bis(2-chloroethylthio)ethane
1,2-Bis(β-chloroethylthio)ethane
1,2-Bis(β-chloroethylthio)ethane
More...

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

BRN 1739199 [DBID]
NSC 30025 [DBID]
NSC30025 [DBID]
TL 86 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1570 (estimated with error: 89) NIST Spectra mainlib_289535, replib_226336, replib_273415
    • Retention Index (Normal Alkane):

      1684 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 280 C; Start time: 5 min; CAS no: 3563368; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hanaoka, S.; Nomura, K.; Wada, T., Determination of mustard and lewisite related compounds in abandoned chemical weapons (Yellow shells) from sources in China and Japan, J. Chromatogr. A, 1101, 2006, 268-277.) NIST Spectra nist ri
      1687 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 100 C; End T: 280 C; Start time: 5 min; CAS no: 3563368; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hanaoka, S.; Nomura, K.; Wada, T., Determination of mustard and lewisite related compounds in abandoned chemical weapons (Yellow shells) from sources in China and Japan, J. Chromatogr. A, 1101, 2006, 268-277.) NIST Spectra nist ri
      1703 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 3563368; Active phase: 5 % Phenyl methyl siloxane; Data type: Normal alkane RI; Authors: OPCW, Conference of the States Parties C-I/DEC.64 (22 May 1997), 1997.) NIST Spectra nist ri
      1693 (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: 3563368; Active phase: NB-54; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Soderstrom, M.T.; Bjork, H.; Hakkinen, V.M.A.; Kostiainen, O.; Kuitunen, M.-L.; Rautio, M., Identification of compounds relevant to the chemical weapons convention using selective gas chromatography detectors, gas chromatography-mass spectrometry and gas chromatography-Fourier transform infrared spectroscopy in an international trial proficiency test, J. Chromatogr. A, 742, 1996, 191-203.) NIST Spectra nist ri
    • Retention Index (Linear):

      1703.3 (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: 3563368; 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
      1689.48 (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: 3563368; 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
      1690.1 (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: 3563368; 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
      1694 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 50 C; Start time: 2 min; CAS no: 3563368; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Hancock, J.R.; Peters, G.R., Retention index monitoring of compounds of chemical defence interest using thermal desorption gas chromatography, J. Chromatogr., 538, 1991, 249-257.) NIST Spectra nist ri
      1688.8 (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; End time: 5 min; Start time: 2 min; CAS no: 3563368; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: D'agostino, P.A.; Provost, L.R., Gas chromatographic retention indices of sulphur vesicants and related compounds, J. Chromatogr., 436, 1988, 399-411., 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: 3563368; 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
      1688.2 (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; End time: 5 min; Start time: 2 min; CAS no: 3563368; 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
      2619.9 (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: 3563368; 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: 1.2±0.1 g/cm3
Boiling Point: 328.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 144.9±19.5 °C
Index of Refraction: 1.535
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 176.21
ACD/KOC (pH 5.5): 1410.29
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 176.21
ACD/KOC (pH 7.4): 1410.29
Polar Surface Area: 51 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 178.3±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00268  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  97.77
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-006  atm-m3/mole
   Group Method:   4.66E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.906E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -4.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4204
   Biowin2 (Non-Linear Model)     :   0.0217
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3684  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3587
   Biowin6 (MITI Non-Linear Model):   0.0756
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9627
 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):  0.357 Pa (0.00268 mm Hg)
  Log Koa (Koawin est  ): 6.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.4E-006 
       Octanol/air (Koa) model:  2.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000303 
       Mackay model           :  0.000671 
       Octanol/air (Koa) model:  0.000193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.4400 E-12 cm3/molecule-sec
      Half-Life =     0.390 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.678 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000487 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1724
      Log Koc:  3.236 

 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 = 1.600 (BCF = 39.81)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.86E+005  hours   (7751 days)
    Half-Life from Model Lake : 2.029E+006  hours   (8.456E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0326          9.36         1000       
   Water     13.4            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.299           8.1e+003     0          
     Persistence Time: 1.67e+003 hr




                    

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