ChemSpider 2D Image | Ethanolamine | C2H7NO

Ethanolamine

  • Molecular FormulaC2H7NO
  • Average mass61.083 Da
  • Monoisotopic mass61.052765 Da
  • ChemSpider ID13835336

More details:



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

Ethanolamine [Wiki]
141-43-5 [RN]
2-Aminoethanol [ACD/IUPAC Name]
2-Aminoethanol [German] [ACD/IUPAC Name]
2-Aminoéthanol [French] [ACD/IUPAC Name]
aminoethanol
etanolamina [Italian]
Ethanol, 2-amino- [ACD/Index Name]
MFCD00008183 [MDL number]
Monoaethanolamin [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

00278_FLUKA [DBID]
02400_FLUKA [DBID]
07969_FLUKA [DBID]
15014_RIEDEL [DBID]
398136_SIAL [DBID]
411000_ALDRICH [DBID]
671924_ALDRICH [DBID]
672130_ALDRICH [DBID]
AI3-24219 [DBID]
bmse000276 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, viscous liquid or solid (below 51F) with an unpleasant, ammonia-like odor. NIOSH KJ5775000
      colourless liquid with an odour of ammonia Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable; incompatible with strong oxidizing agents,strong acids. Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 2100 mg kg-1, SKN-RAT LD50 1500 mg kg-1, IPR-RAT LD50 981 mg kg-1, IVN-RAT LD50 800 mg kg-1, ORL-MUS LD50 700 mg kg-1, ORL-RBT LD50 1000 mg kg-1, SKN-RBT LD50 1 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22-34 Alfa Aesar 22793, 36260, A11697
      26-36/37/39-45 Alfa Aesar 22793, 36260, A11697
      8 Alfa Aesar 22793, 36260, A11697
      Danger Alfa Aesar 22793, 36260, A11697
      DANGER: CORROSIVE, burns skin, eyes, and lungs Alfa Aesar 22793, 36260, A11697
      H314-H302-H312-H332 Alfa Aesar 22793, 36260, A11697
      IRRITANT Matrix Scientific 090459
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar 22793, 36260, A11697
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush promptly Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KJ5775000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KJ5775000
    • Symptoms:

      Irritation eyes, skin, respiratory system; drowsiness NIOSH KJ5775000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system NIOSH KJ5775000
    • Incompatibility:

      Strong oxidizers, strong acids, iron [Note: May attack copper, brass, and rubber.] NIOSH KJ5775000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash NIOSH KJ5775000
    • Exposure Limits:

      NIOSH REL : TWA 3 ppm (8 mg/m 3 ) ST 6 ppm (15 mg/m 3 ) OSHA PEL ?: TWA 3 ppm (6 mg/m 3 ) NIOSH KJ5775000
  • Gas Chromatography
    • Retention Index (Kovats):

      706 (estimated with error: 89) NIST Spectra mainlib_228293, replib_168
      1402 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 150 C; CAS no: 141435; 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
      1411 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 180 C; CAS no: 141435; 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
      1413 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 141435; 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
      1427 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 141435; 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
      1450 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 141435; 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
      1470 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 152 C; CAS no: 141435; 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
    • Retention Index (Normal Alkane):

      698 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 50 C; End T: 250 C; CAS no: 141435; Active phase: OV-101; Carrier gas: N2/He; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) 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: 170.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.4±6.0 kJ/mol
Flash Point: 93.3±0.0 °C
Index of Refraction: 1.435
Molar Refractivity: 16.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.31
ACD/LogD (pH 5.5): -4.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.41
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 46 Å2
Polarizability: 6.5±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 62.7±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) =  -1.61
    Log Kow (Exper. database match) =  -1.31
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  129.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.409  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  10.5 deg C
    BP  (exp database):  171 deg C
    VP  (exp database):  4.04E-01 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: -1.31 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-010  atm-m3/mole
   Group Method:   9.96E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.287E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.31  (exp database)
  Log Kaw used:  -7.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0310
   Biowin2 (Non-Linear Model)     :   0.9875
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2486  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9323  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8237
   Biowin6 (MITI Non-Linear Model):   0.9122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1981
 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):  53.9 Pa (0.404 mm Hg)
  Log Koa (Koawin est  ): 6.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.57E-008 
       Octanol/air (Koa) model:  8E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.01E-006 
       Mackay model           :  4.46E-006 
       Octanol/air (Koa) model:  6.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.8449 E-12 cm3/molecule-sec
      Half-Life =     0.298 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.581 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.23E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.31 (expkow database)

 Volatilization from Water:
    Henry LC:  9.96E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.594E+006  hours   (1.914E+005 days)
    Half-Life from Model Lake : 5.012E+007  hours   (2.088E+006 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       0.00234         7.16         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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