ChemSpider 2D Image | Tris(2-chloroethyl)amine | C6H12Cl3N

Tris(2-chloroethyl)amine

  • Molecular FormulaC6H12Cl3N
  • Average mass204.525 Da
  • Monoisotopic mass203.003525 Da
  • ChemSpider ID5360

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

2,2',2''-trichlorotriethylamine
2-Chlor-N,N-bis(2-chlorethyl)ethanamin [German] [ACD/IUPAC Name]
2-Chloro-N,N-bis(2-chloroethyl)ethanamine [ACD/IUPAC Name]
2-Chloro-N,N-bis(2-chloroéthyl)éthanamine [French] [ACD/IUPAC Name]
Ethanamine, 2-chloro-N,N-bis(2-chloroethyl)- [ACD/Index Name]
Nitrogen Lost
RA2
SINALOST
Stickstoff Lost
Trillekamin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A 8729 [DBID]
AI3-16198 [DBID]
BRN 1739647 [DBID]
CCRIS 7606 [DBID]
DivK1c_000728 [DBID]
HSDB 6395 [DBID]
KBio1_000728 [DBID]
KBio3_002202 [DBID]
KBioGR_000466 [DBID]
NINDS_000728 [DBID]
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1342 (estimated with error: 89) NIST Spectra mainlib_289560, replib_226242, replib_273379
      1361 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 140 C; CAS no: 555771; Active phase: Methyl Silicone; Carrier gas: H2; Phase thickness: 2.65 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2070.4 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 555771; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2089 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 160 C; CAS no: 555771; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
      2101 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 180 C; CAS no: 555771; Active phase: PEG-20M; Phase thickness: 1.33 um; Data type: Kovats RI; Authors: Huber, J.F.K.; Kenndler, E.; Reich, G.; Hack, W.; Wolf, J., Optimal Selection of Gas Chromatographic Columns for the Analytical Control of Chemical Warfare Agents by Application of Information Theory to Retention Data, Anal. Chem., 65(20), 1993, 2903-2906.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1405 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 555771; 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
      1411 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 555771; 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
    • Retention Index (Linear):

      1411 (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: 555771; 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
      1403.83 (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: 555771; 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
      1405.37 (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: 555771; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 156.2±20.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 48.3±21.8 °C
Index of Refraction: 1.481
Molar Refractivity: 48.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.33
ACD/LogD (pH 5.5): 1.49
ACD/BCF (pH 5.5): 7.43
ACD/KOC (pH 5.5): 134.04
ACD/LogD (pH 7.4): 1.62
ACD/BCF (pH 7.4): 10.04
ACD/KOC (pH 7.4): 181.12
Polar Surface Area: 3 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 35.3±3.0 dyne/cm
Molar Volume: 169.0±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00147  (Modified Grain method)
    MP  (exp database):  127-30 deg C
    BP  (exp database):  144 @ 15 mm Hg deg C
    VP  (exp database):  1.10E-02 mm Hg at 25 deg C
    Subcooled liquid VP: 0.112 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4829
       log Kow used: 2.27 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1600 mg/L (25 deg C)
        Exper. Ref:  MUNRO,NB ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2757.9 mg/L
    Wat Sol (Exper. database match) =  1600.00
       Exper. Ref:  MUNRO,NB ET AL. (1999)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-006  atm-m3/mole
   Group Method:   2.18E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.192E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -3.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1107
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9728  (months      )
   Biowin4 (Primary Survey Model) :   2.9628  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3186
   Biowin6 (MITI Non-Linear Model):   0.0277
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1268
 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):  14.9 Pa (0.112 mm Hg)
  Log Koa (Koawin est  ): 6.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.01E-007 
       Octanol/air (Koa) model:  3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.26E-006 
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  2.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.6908 E-12 cm3/molecule-sec
      Half-Life =     1.000 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.006 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.17E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  672.4
      Log Koc:  2.828 

 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 = 1.051 (BCF = 11.24)
       log Kow used: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.18E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.841E+005  hours   (1.6E+004 days)
    Half-Life from Model Lake :  4.19E+006  hours   (1.746E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.0135          24           1000       
   Water     18.1            1.44e+003    1000       
   Soil      81.8            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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