ChemSpider 2D Image | N,N,N'-TRIS(2-AMINOETHYL)ETHYLENEDIAMINE | C8H23N5

N,N,N'-TRIS(2-AMINOETHYL)ETHYLENEDIAMINE

  • Molecular FormulaC8H23N5
  • Average mass189.302 Da
  • Monoisotopic mass189.195343 Da
  • ChemSpider ID140805

More details:

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

1,2-Ethanediamine, N,N,N'-tris(2-aminoethyl)-
1,2-Ethanediamine, N1,N1,N2-tris(2-aminoethyl)- [ACD/Index Name]
250-554-4 [EINECS]
31295-46-2 [RN]
N,N,N'-Tris(2-aminoethyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N,N,N'-Tris(2-aminoethyl)-1,2-ethanediamine [ACD/IUPAC Name]
N,N,N'-Tris(2-aminoéthyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
N,N,N'-Tris(2-aminoethyl)ethane-1,2-diamine
N,N,N'-TRIS(2-AMINOETHYL)ETHYLENEDIAMINE
N1,N1,N2-Tris(2-aminoethyl)-1,2-ethanediamine
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 308.8±10.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 140.6±19.0 °C
    Index of Refraction: 1.520
    Molar Refractivity: 57.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 7
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: -2.75
    ACD/LogD (pH 5.5): -8.06
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -7.49
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 93 Å2
    Polarizability: 22.6±0.5 10-24cm3
    Surface Tension: 46.9±3.0 dyne/cm
    Molar Volume: 187.7±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) =  -3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  318.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000732 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-020  atm-m3/mole
   Group Method:   1.17E-022  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.379E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.42  (KowWin est)
  Log Kaw used:  -17.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.523
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0675
   Biowin2 (Non-Linear Model)     :   0.9267
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5926
   Biowin6 (MITI Non-Linear Model):   0.1852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6783
 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):  0.0976 Pa (0.000732 mm Hg)
  Log Koa (Koawin est  ): 14.523
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  81.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00111 
       Mackay model           :  0.00245 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 277.4722 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.755 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1010
      Log Koc:  3.004 

 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: -3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-022 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.885E+018  hours   (2.869E+017 days)
    Half-Life from Model Lake : 7.511E+019  hours   (3.13E+018 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       1.64e-015       0.925        1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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