ChemSpider 2D Image | (E,E,E)-lewisite 3 | C6H6AsCl3

(E,E,E)-lewisite 3

  • Molecular FormulaC6H6AsCl3
  • Average mass259.392 Da
  • Monoisotopic mass257.875092 Da
  • ChemSpider ID4509095

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E,E)-lewisite 3
169473-81-8 [RN]
Arsine, tris(2-chloroethenyl)- [ACD/Index Name]
Arsine, tris(2-chloroethenyl)-, (E,E,E)-
Arsine, tris[(E)-2-chloroethenyl]- [ACD/Index Name]
LEWISITE 3, (E,E,E)-
Tris(2-chlorovinyl)arsine [ACD/IUPAC Name]
Tris[(E)-2-chlorovinyl]arsine [ACD/IUPAC Name]
Tris[(E)-2-chlorovinyl]arsine [French] [ACD/IUPAC Name]
Tris[(E)-2-chlorvinyl]arsin [German] [ACD/IUPAC Name]
More...

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

12Q56Q83EJ [DBID]
UNII:12Q56Q83EJ [DBID]
UNII-12Q56Q83EJ [DBID]
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1465 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 40334701; 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: 40334701; 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
      1454 (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: 40334701; 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):

      1465 (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: 40334701; 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, version: 14.00

Density:
Boiling Point: 215.4±40.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.3±3.0 kJ/mol
Flash Point: 129.0±22.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.027  (Modified Grain method)
    Subcooled liquid VP: 0.0308 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):  3.272
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  51.938 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.816E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  0.175  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.285
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2899
   Biowin2 (Non-Linear Model)     :   0.0020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1064  (months      )
   Biowin4 (Primary Survey Model) :   3.1717  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0192
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3510
 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):  4.11 Pa (0.0308 mm Hg)
  Log Koa (Koawin est  ): 4.285
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.31E-007 
       Octanol/air (Koa) model:  4.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.64E-005 
       Mackay model           :  5.84E-005 
       Octanol/air (Koa) model:  3.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.5320 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  40.3200 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    3.612 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    3.183 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.037538 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     0.075075 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    30.529 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    15.265 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 4.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 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 = 2.732 (BCF = 539.9)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  0.0366 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.669  hours
    Half-Life from Model Lake :      153.3  hours   (6.386 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.22  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    34.22  percent
    Total to Air:               60.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            7.15         1000       
   Water     13.9            1.44e+003    1000       
   Soil      72.3            2.88e+003    1000       
   Sediment  12.5            1.3e+004     0          
     Persistence Time: 601 hr

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