ChemSpider 2D Image | 2,2'-[(2-Aminoethyl)imino]diethanol | C6H16N2O2

2,2'-[(2-Aminoethyl)imino]diethanol

  • Molecular FormulaC6H16N2O2
  • Average mass148.203 Da
  • Monoisotopic mass148.121185 Da
  • ChemSpider ID88984

More details:






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

2,2'-[(2-Aminoethyl)imino]diethanol [ACD/IUPAC Name]
2,2'-[(2-Aminoethyl)imino]diethanol [German] [ACD/IUPAC Name]
2,2'-[(2-Aminoéthyl)imino]diéthanol [French] [ACD/IUPAC Name]
3197-06-6 [RN]
Ethanol, 2,2'-[(2-aminoethyl)imino]bis- [ACD/Index Name]
N,N-Bis(2-hydroxyethyl)ethylenediamine
[3197-06-6] [RN]
2,2-((2-aminoethyl)azanediyl)diethanol
2,2'-((2-Aminoethyl)azanediyl)diethanol
2,2'-((2-Aminoethyl)imino)bisethanol
More...

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

06.06.3197 [DBID]
480614_ALDRICH [DBID]
NSC29614 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 291.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 61.6±6.0 kJ/mol
Flash Point: 130.2±21.8 °C
Index of Refraction: 1.514
Molar Refractivity: 40.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -1.63
ACD/LogD (pH 5.5): -4.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 70 Å2
Polarizability: 15.9±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 133.5±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) =  -2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.25E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000107 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: -2.48 (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 :   1.18E-014  atm-m3/mole
   Group Method:   6.00E-019  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.338E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.48  (KowWin est)
  Log Kaw used:  -12.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.837
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9430
   Biowin2 (Non-Linear Model)     :   0.8836
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9612  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6481  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8385
   Biowin6 (MITI Non-Linear Model):   0.8466
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3600
 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):  0.0143 Pa (0.000107 mm Hg)
  Log Koa (Koawin est  ): 9.837
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00021 
       Octanol/air (Koa) model:  0.00169 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00754 
       Mackay model           :  0.0165 
       Octanol/air (Koa) model:  0.119 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 138.0578 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.012 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.04E+010  hours   (2.517E+009 days)
    Half-Life from Model Lake :  6.59E+011  hours   (2.746E+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       2.8e-007        1.86         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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