ChemSpider 2D Image | Diethylenetriamine | C4H13N3

Diethylenetriamine

  • Molecular FormulaC4H13N3
  • Average mass103.166 Da
  • Monoisotopic mass103.110947 Da
  • ChemSpider ID13835401

More details:






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

1,2-Ethanediamine, N1-(2-aminoethyl)- [ACD/Index Name]
1,5-diamino-3-azapentane
111-40-0 [RN]
3-azapentane-1,5-diamine
Diethylenetriamine
N-(2-Aminoethyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Aminoethyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-(2-Aminoéthyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N-(2-aminoethyl)ethane-1,2-diamine
(Aminoethyl)ethanediamine
More...

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

D93856_SIAL [DBID]
DEH 20 [DBID]
Epon 3223 [DBID]
H 9506 [DBID]
NSC 446 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless to yellow liquid with a strong, ammonia-like odor. [Note: Hygroscopic (i.e., absorbs moisture from the air).] NIOSH IE1225000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but absorbs carbon dioxide from the air. Incompatiblewith strong oxidizing agents, copper and its alloys. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1080 mg kg-1, IPR-RAT LD50 74 mg kg-1, SKN-RBT LD50 1090 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      21/22-34-43 Alfa Aesar A11033
      26-36/37/39-45 Alfa Aesar A11033
      8 Alfa Aesar A11033
      Danger Alfa Aesar A11033
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A11033
      H314-H302-H312-H317 Alfa Aesar A11033
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11033
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH IE1225000
    • Exposure Routes:

      inhalation, skin absorption, ingestion, skin and/or eye contact NIOSH IE1225000
    • Symptoms:

      Irritation eyes, skin, mucous membrane, upper respiratory system; dermatitis, skin sensitization; eye, skin necrosis; cough, dyspnea (breathing difficulty), pulmonary sensitization NIOSH IE1225000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH IE1225000
    • Incompatibility:

      Oxidizers, strong acids, cellulose nitrate [Note: May form explosive complexes with silver, cobalt, or chromium compounds. Corrosive to aluminum copper, brass & zinc.] NIOSH IE1225000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash, Quick drench NIOSH IE1225000
    • Exposure Limits:

      NIOSH REL : TWA 1 ppm (4 mg/m 3 ) [skin] OSHA PEL ?: none NIOSH IE1225000
  • Gas Chromatography
    • Retention Index (Kovats):

      1103 (estimated with error: 83) NIST Spectra mainlib_341334, replib_215719, replib_227516
      1025 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111400; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1028 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111400; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1030 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111400; Active phase: PMS-100; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1727 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111400; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1729 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 111400; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1731 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 111400; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1734 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111400; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1748 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111400; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri
      1763 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 111400; Active phase: PEG-2000; Carrier gas: He; Substrate: Celite 545 (44-60 mesh); Data type: Kovats RI; Authors: Anderson, A.; Jurel, S.; Shymanska, M.; Golender, L., Gas-liquid chromatography of some aliphatic and heterocyclic mono- and pollyfunctional amines. VII. Retention indices of amines in some polar and unpolar stationary phases, Latv. PSR Zinat. Akad. Vestis Kim. Ser., , 1973, 51-63.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 206.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.3±3.0 kJ/mol
Flash Point: 94.4±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: -1.87
ACD/LogD (pH 5.5): -5.87
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 12.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 110.7±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) =  -2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.254  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -39 deg C
    BP  (exp database):  207 deg C
    VP  (exp database):  2.32E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.13 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.10E-013  atm-m3/mole
   Group Method:   1.09E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.448E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.13  (KowWin est)
  Log Kaw used:  -10.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.767
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1599
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7027
   Biowin6 (MITI Non-Linear Model):   0.6015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4719
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  30.9 Pa (0.232 mm Hg)
  Log Koa (Koawin est  ): 8.767
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.7E-008 
       Octanol/air (Koa) model:  0.000144 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.5E-006 
       Mackay model           :  7.76E-006 
       Octanol/air (Koa) model:  0.0114 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.7361 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  87.53
      Log Koc:  1.942 

 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: -2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.456E+010  hours   (2.273E+009 days)
    Half-Life from Model Lake : 5.952E+011  hours   (2.48E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.57e-007       1.74         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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