ChemSpider 2D Image | Triethylenetetramine | C6H18N4

Triethylenetetramine

  • Molecular FormulaC6H18N4
  • Average mass146.234 Da
  • Monoisotopic mass146.153152 Da
  • ChemSpider ID21106175

More details:



Featured data source



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

1,2-Ethanediamine, N1,N2-bis(2-aminoethyl)- [ACD/Index Name]
1,8-diamino-3,6-diazaoctane
112-24-3 [RN]
2,2,2-tetramine
203-950-6 [EINECS]
4664
N,N'-Bis(2-aminoethyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N'-Bis(2-aminoethyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N'-Bis(2-aminoéthyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N'-Bis(2-aminoethyl)ethane-1,2-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

132098_ALDRICH [DBID]
90460_FLUKA [DBID]
90462_FLUKA [DBID]
AI3-24384 [DBID]
BRN 0605448 [DBID]
C07166 [DBID]
CCRIS 6279 [DBID]
DEH 24 [DBID]
HSDB 1002 [DBID]
HY 951 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to light yellow or amber viscous liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Syable. Incompatible with strong oxidizing agents, strong acids. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2500 mg kg-1, ORL-MUS LD50 1600 mg kg-1, ORL-RBT LD50 5500 mg kg-1, SKN-RBT LD50 805 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-26-36/37/39-45-61 Alfa Aesar A16128
      21-34-43-52/53 Alfa Aesar A16128
      26-36/37/39-45-61 Alfa Aesar A16128
      8 Alfa Aesar A16128
      Danger Alfa Aesar A16128
      Danger Biosynth W-109064
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A16128
      GHS05; GHS07 Biosynth W-109064
      H312; H314; H317; H412 Biosynth W-109064
      H314-H312-H317-H412 Alfa Aesar A16128
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A16128
      P273; P280; P305+P351+P338; P310 Biosynth W-109064
      Safety glasses, gloves, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      TBC SynQuest 3130-1-24
    • Chemical Class:

      A polyazaalkane that is decane in which the carbon atoms at positions 1, 4, 7 and 10 are replaced by nitrogens. ChEBI CHEBI:39501
  • Gas Chromatography
    • Retention Index (Kovats):

      1501 (estimated with error: 83) NIST Spectra mainlib_76004
      1421 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 39421777; 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
      2154 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 39421777; 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: 1.0±0.1 g/cm3
Boiling Point: 266.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.4±3.0 kJ/mol
Flash Point: 143.3±0.0 °C
Index of Refraction: 1.490
Molar Refractivity: 44.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 6
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -2.18
ACD/LogD (pH 5.5): -6.73
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 76 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 152.6±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) =  -2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  261.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0112  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  12 deg C
    BP  (exp database):  266.5 deg C
    VP  (exp database):  4.12E-04 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: -2.65 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.77e+006 mg/L ( deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  4770000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.30E-017  atm-m3/mole
   Group Method:   6.74E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.65  (KowWin est)
  Log Kaw used:  -14.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.770
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2932
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9738  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8099  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7067
   Biowin6 (MITI Non-Linear Model):   0.4360
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.7012
 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):  0.0549 Pa (0.000412 mm Hg)
  Log Koa (Koawin est  ): 11.770
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-005 
       Octanol/air (Koa) model:  0.145 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00197 
       Mackay model           :  0.00435 
       Octanol/air (Koa) model:  0.92 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 232.1042 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.553 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  309.9
      Log Koc:  2.491 

 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: -2.65 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.05E+015  hours   (4.377E+013 days)
    Half-Life from Model Lake : 1.146E+016  hours   (4.775E+014 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       1.59e-011       1.11         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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