ChemSpider 2D Image | bis(aminoethyl)amine | C4H13N3

bis(aminoethyl)amine

  • Molecular FormulaC4H13N3
  • Average mass103.166 Da
  • Monoisotopic mass103.110947 Da
  • ChemSpider ID11434451

More details:

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

1,1-Ethanediamine, N-(1-aminoethyl)- [ACD/Index Name]
bis(aminoethyl)amine
N-(1-Aminoethyl)-1,1-ethandiamin [German] [ACD/IUPAC Name]
N-(1-Aminoethyl)-1,1-ethanediamine [ACD/IUPAC Name]
N-(1-Aminoéthyl)-1,1-éthanediamine [French] [ACD/IUPAC Name]
1314968-80-3 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 148.6±8.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.6±3.0 kJ/mol
Flash Point: 45.8±22.0 °C
Index of Refraction: 1.471
Molar Refractivity: 31.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.09
ACD/LogD (pH 5.5): -5.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.43
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: 35.5±3.0 dyne/cm
Molar Volume: 111.5±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) =  -2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.28 (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 :   3.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.837E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.28  (KowWin est)
  Log Kaw used:  -5.897  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.617
      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)    :   0.4046
   Biowin6 (MITI Non-Linear Model):   0.1874
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8771
 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):  253 Pa (1.9 mm Hg)
  Log Koa (Koawin est  ): 3.617
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  1.02E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-007 
       Mackay model           :  9.47E-007 
       Octanol/air (Koa) model:  8.13E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 440.9158 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.466 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.88E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.5
      Log Koc:  1.789 

 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: -2.28 (estimated)

 Volatilization from Water:
    Henry LC:  3.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.918E+004  hours   (799.4 days)
    Half-Life from Model Lake : 2.094E+005  hours   (8724 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       0.0751          0.582        1000       
   Water     47              360          1000       
   Soil      52.9            720          1000       
   Sediment  0.0859          3.24e+003    0          
     Persistence Time: 359 hr

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