ChemSpider 2D Image | Lewisite | C2H2AsCl3

Lewisite

  • Molecular FormulaC2H2AsCl3
  • Average mass207.318 Da
  • Monoisotopic mass205.843811 Da
  • ChemSpider ID4522971
  • Double-bond stereo - Double-bond stereo


More details:



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Lewisite [Wiki]
[(E)-2-chloroethenyl]arsonous dichloride
[(E)-2-Chlorovinyl]arsonous dichloride [ACD/IUPAC Name]
[(E)-2-Chlorvinyl]arsonigdichlorid [German] [ACD/IUPAC Name]
2-Chlorovinyldichloroarsine
541-25-3 [RN]
Arsine, (2-chlorovinyl)dichloro-
Arsonous dichloride, N-[(E)-2-chloroethenyl]- [ACD/Index Name]
Chlorovinylarsine dichloride
Dichlorure de [(E)-2-chlorovinyl]arsoneux [French] [ACD/IUPAC Name]
More...

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

CCRIS 4122 [DBID]
HSDB 6393 [DBID]
UN 1556 [DBID]
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1083 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 541253; 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., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 541253; 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
      1081 (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: 541253; 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
    • Retention Index (Linear):

      1083 (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: 541253; 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

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

Density:
Boiling Point: 203.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.1±3.0 kJ/mol
Flash Point: 84.4±22.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.427  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -1.2 deg C
    BP  (exp database):  196.6 deg C
    VP  (exp database):  4.00E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  261.9
       log Kow used: 2.56 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  500 mg/L ( deg C)
        Exper. Ref:  GOLDMAN,M & DACRE,JC (1989)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4737.6 mg/L
    Wat Sol (Exper. database match) =  500.00
       Exper. Ref:  GOLDMAN,M & DACRE,JC (1989)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.80E-004  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.18E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.448E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -2.050  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5375
   Biowin2 (Non-Linear Model)     :   0.1433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5678  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4480  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1088
   Biowin6 (MITI Non-Linear Model):   0.0173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6744
 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):  53.3 Pa (0.4 mm Hg)
  Log Koa (Koawin est  ): 4.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.62E-008 
       Octanol/air (Koa) model:  1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.03E-006 
       Mackay model           :  4.5E-006 
       Octanol/air (Koa) model:  8E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.8440 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  13.4400 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   10.837 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    9.550 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.012513 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    91.588 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    45.794 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  124.9
      Log Koc:  2.096 

 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 = 1.270 (BCF = 18.64)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.000218 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      5.336  hours
    Half-Life from Model Lake :      178.9  hours   (7.456 days)

 Removal In Wastewater Treatment:
    Total removal:              12.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.97  percent
    Total to Air:                9.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.25            21.5         1000       
   Water     20.1            900          1000       
   Soil      77.5            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 622 hr




                    

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