ChemSpider 2D Image | Mechlorethamine | C5H11Cl2N

Mechlorethamine

  • Molecular FormulaC5H11Cl2N
  • Average mass156.053 Da
  • Monoisotopic mass155.026855 Da
  • ChemSpider ID3893

More details:



Featured data source



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

2-Chlor-N-(2-chlorethyl)-N-methylethanamin [German] [ACD/IUPAC Name]
2-Chloro-N-(2-chloroethyl)-N-methylethanamine [ACD/IUPAC Name]
2-Chloro-N-(2-chloroéthyl)-N-méthyléthanamine [French] [ACD/IUPAC Name]
Di(chloroethyl)methylamine
Ethanamine, 2-chloro-N-(2-chloroethyl)-N-methyl- [ACD/Index Name]
MBA
Mechlorethamine [Wiki]
Methylbis(b-chloroethyl)amine
Mustargen
N,N-Bis(2-chloroethyl)-N-methylamine
More...

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

ENT 25294 [DBID]
AIDS123906 [DBID]
AIDS-123906 [DBID]
BRN 0605323 [DBID]
C07115 [DBID]
CCRIS 447 [DBID]
CHEBI:28925 [DBID]
DivK1c_000759 [DBID]
ENT-25294 [DBID]
HSDB 5083 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1018 (estimated with error: 89) NIST Spectra mainlib_289559, replib_238598, replib_273396
      1052 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 100 C; CAS no: 51752; Active phase: Methyl Silicone; Carrier gas: H2; Salt/Mix CASNO: 55-86-7 (chloride); 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
      1058 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 5 m; Column type: Capillary; Start T: 120 C; CAS no: 51752; Active phase: Methyl Silicone; Carrier gas: H2; Salt/Mix CASNO: 55-86-7 (chloride); 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
      1566 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 51752; Active phase: PEG-20M; Salt/Mix CASNO: 55-86-7 (chloride); 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
      1566.3 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 130 C; CAS no: 51752; Active phase: PEG-20M; Salt/Mix CASNO: 55-86-7 (chloride); 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
      1574 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 10 m; Column type: Capillary; Start T: 150 C; CAS no: 51752; Active phase: PEG-20M; Salt/Mix CASNO: 55-86-7 (chloride); 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):

      1087 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 51752; Active phase: 5 % Phenyl methyl siloxane; Salt/Mix CASNO: 55-86-7 (chloride); 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):

      1087 (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: 51752; Active phase: SE-54; Carrier gas: He; Salt/Mix CASNO: 55-86-7 (chloride); 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
      1083.26 (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: 51752; Active phase: SE-54; Carrier gas: He; Salt/Mix CASNO: 55-86-7 (chloride); 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
      1084.87 (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: 51752; Active phase: SE-54; Carrier gas: He; Salt/Mix CASNO: 55-86-7 (chloride); 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: 110.3±15.0 °C at 760 mmHg
Vapour Pressure: 23.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 34.9±3.0 kJ/mol
Flash Point: 20.5±20.4 °C
Index of Refraction: 1.460
Molar Refractivity: 38.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.91
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.23
ACD/LogD (pH 7.4): 1.10
ACD/BCF (pH 7.4): 3.96
ACD/KOC (pH 7.4): 90.69
Polar Surface Area: 3 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 31.3±3.0 dyne/cm
Molar Volume: 141.1±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) =  1.53
    Log Kow (Exper. database match) =  0.91
       Exper. Ref:  Selassie,CD et al. (1990)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.528  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -60 deg C
    BP  (exp database):  87 @ 18 mm Hg deg C
    VP  (exp database):  1.70E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.214e+005
       log Kow used: 0.91 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1.2e+004 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23071 mg/L
    Wat Sol (Exper. database match) =  12000.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.99E-006  atm-m3/mole
   Group Method:   8.48E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.931E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.91  (exp database)
  Log Kaw used:  -3.486  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.396
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2452
   Biowin2 (Non-Linear Model)     :   0.0058
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2531  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1334  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3633
   Biowin6 (MITI Non-Linear Model):   0.0863
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2437
 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):  22.7 Pa (0.17 mm Hg)
  Log Koa (Koawin est  ): 4.396
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  6.11E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-006 
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  4.89E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3920 E-12 cm3/molecule-sec
      Half-Life =     1.275 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.7
      Log Koc:  2.276 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.91 (expkow database)

 Volatilization from Water:
    Henry LC:  8.48E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       8626  hours   (359.4 days)
    Half-Life from Model Lake : 9.421E+004  hours   (3925 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.721           30.6         1000       
   Water     44.9            900          1000       
   Soil      54.3            1.8e+003     1000       
   Sediment  0.0931          8.1e+003     0          
     Persistence Time: 807 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form