ChemSpider 2D Image | BIS(2-CHLOROETHYL)ETHYLAMINE | C6H13Cl2N

BIS(2-CHLOROETHYL)ETHYLAMINE

  • Molecular FormulaC6H13Cl2N
  • Average mass170.080 Da
  • Monoisotopic mass169.042511 Da
  • ChemSpider ID10391

More details:






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

2-Chlor-N-(2-chlorethyl)-N-ethylethanamin [German] [ACD/IUPAC Name]
2-Chloro-N-(2-chloroethyl)-N-ethylethanamine [ACD/IUPAC Name]
2-Chloro-N-(2-chloroéthyl)-N-éthyléthanamine [French] [ACD/IUPAC Name]
538-07-8 [RN]
BIS(2-CHLOROETHYL)ETHYLAMINE [Wiki]
Ethanamine, 2-chloro-N-(2-chloroethyl)-N-ethyl- [ACD/Index Name]
2,2'-Dichlorotriethylamine
2-chloro-N-(2-chloroethyl)-N-ethyl-ethanamine
3-04-00-00241 [Beilstein]
3-04-00-00241 (Beilstein Handbook Reference) [Beilstein]
More...

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

AI3-16200 [DBID]
BRN 1735676 [DBID]
HSDB 6392 [DBID]
TL 1149 [DBID]
TL 329 [DBID]
UN 2810 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1117 (estimated with error: 89) NIST Spectra mainlib_226244, replib_289558, replib_273419
    • Retention Index (Normal Alkane):

      1156 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 538078; 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):

      1156 (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: 538078; 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
      1152.5 (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: 538078; 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
      1153.33 (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: 538078; 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: 1.1±0.1 g/cm3
Boiling Point: 135.7±15.0 °C at 760 mmHg
Vapour Pressure: 7.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 35.9±20.4 °C
Index of Refraction: 1.461
Molar Refractivity: 43.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.44
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.35
ACD/LogD (pH 7.4): 1.52
ACD/BCF (pH 7.4): 8.25
ACD/KOC (pH 7.4): 152.59
Polar Surface Area: 3 Å2
Polarizability: 17.2±0.5 10-24cm3
Surface Tension: 31.5±3.0 dyne/cm
Molar Volume: 157.6±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.196  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -34 deg C
    BP  (exp database):  194 dec deg C
    VP  (exp database):  2.50E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.179e+004
       log Kow used: 2.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  160 mg/L (25 deg C)
        Exper. Ref:  MUNRO,NB ET AL. (1999)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7301.9 mg/L
    Wat Sol (Exper. database match) =  160.00
       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 :   1.06E-005  atm-m3/mole
   Group Method:   1.02E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.720E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -3.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.383
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2385
   Biowin2 (Non-Linear Model)     :   0.0048
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2221  (months      )
   Biowin4 (Primary Survey Model) :   3.1131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3710
   Biowin6 (MITI Non-Linear Model):   0.0882
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2177
 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):  33.3 Pa (0.25 mm Hg)
  Log Koa (Koawin est  ): 5.383
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9E-008 
       Octanol/air (Koa) model:  5.93E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.25E-006 
       Mackay model           :  7.2E-006 
       Octanol/air (Koa) model:  4.74E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.9806 E-12 cm3/molecule-sec
      Half-Life =     0.669 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.032 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  364.6
      Log Koc:  2.562 

 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 = 0.855 (BCF = 7.167)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7487  hours   (312 days)
    Half-Life from Model Lake : 8.179E+004  hours   (3408 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.342           16.1         1000       
   Water     26.8            1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  0.109           1.3e+004     0          
     Persistence Time: 1.33e+003 hr




                    

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