ChemSpider 2D Image | N-(2-Aminoethyl)ethanolamine | C4H12N2O

N-(2-Aminoethyl)ethanolamine

  • Molecular FormulaC4H12N2O
  • Average mass104.151 Da
  • Monoisotopic mass104.094963 Da
  • ChemSpider ID7821

More details:






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

N-(2-Aminoethyl)ethanolamine
(β-Hydroxyethyl)ethylenediamine
111-41-1 [RN]
2-(2-Aminoethylamino)ethanol
2-[(2-Aminoethyl)amino]ethanol [ACD/IUPAC Name]
2-[(2-Aminoethyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(2-Aminoéthyl)amino]éthanol [French] [ACD/IUPAC Name]
203-867-5 [EINECS]
Aminoethylethanolamin [German]
Aminoethylethanolamine [Wiki]
More...

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

127582_ALDRICH [DBID]
AI3-15335 [DBID]
AI3-15368 [DBID]
AIDS018598 [DBID]
AIDS-018598 [DBID]
AIDS018838 [DBID]
AIDS-018838 [DBID]
BRN 0506012 [DBID]
BRN 0605315 [DBID]
c0589 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      53-45 Alfa Aesar A10833
      61-62-34-43 Alfa Aesar A10833
      8 Alfa Aesar A10833
      Danger Alfa Aesar A10833
      Danger Biosynth Q-200137
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar A10833
      GHS05; GHS07; GHS08 Biosynth Q-200137
      H314; H317; H360 Biosynth Q-200137
      H360Df-H314-H317 Alfa Aesar A10833
      P201; P280; P305+P351+P338; P310 Biosynth Q-200137
      P201-P303+P361+P353-P305+P351+P338-P310 Alfa Aesar A10833
  • Gas Chromatography
    • Retention Index (Kovats):

      1103 (estimated with error: 89) NIST Spectra mainlib_230284, replib_164766, replib_118265
      1072 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111411; 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
      1920 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111411; 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
      1955 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111411; 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
      1965 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111411; 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: 239.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 55.4±6.0 kJ/mol
Flash Point: 90.5±20.4 °C
Index of Refraction: 1.471
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.69
ACD/LogD (pH 5.5): -5.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 58 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 104.6±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) =  -2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00658  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -38 deg C
    BP  (exp database):  239 deg C
    VP  (exp database):  8.19E-03 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 (20 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) =  1000000.00
       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 :   1.10E-013  atm-m3/mole
   Group Method:   6.14E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.13  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1644
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8277
   Biowin6 (MITI Non-Linear Model):   0.8418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4274
 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):  1.09 Pa (0.00819 mm Hg)
  Log Koa (Koawin est  ): 9.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  0.000405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.92E-005 
       Mackay model           :  0.00022 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2130 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.524
      Log Koc:  0.547 

 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:  6.14E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.731E+010  hours   (4.055E+009 days)
    Half-Life from Model Lake : 1.062E+012  hours   (4.423E+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       1.45e-007       2.14         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr


 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):  210.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00658  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -38 deg C
    BP  (exp database):  239 deg C
    VP  (exp database):  8.19E-03 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 (20 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) =  1000000.00
       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 :   1.10E-013  atm-m3/mole
   Group Method:   6.14E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.017E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.13  (KowWin est)
  Log Kaw used:  -11.347  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1644
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1779  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9135  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8277
   Biowin6 (MITI Non-Linear Model):   0.8418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.4274
 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):  1.09 Pa (0.00819 mm Hg)
  Log Koa (Koawin est  ): 9.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.75E-006 
       Octanol/air (Koa) model:  0.000405 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.92E-005 
       Mackay model           :  0.00022 
       Octanol/air (Koa) model:  0.0314 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.2130 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000159 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.524
      Log Koc:  0.547 

 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:  6.14E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 9.731E+010  hours   (4.055E+009 days)
    Half-Life from Model Lake : 1.062E+012  hours   (4.423E+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       1.45e-007       2.14         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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