ChemSpider 2D Image | Diethanolamine | C4H11NO2

Diethanolamine

  • Molecular FormulaC4H11NO2
  • Average mass105.136 Da
  • Monoisotopic mass105.078979 Da
  • ChemSpider ID13835604

More details:



Featured data source



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

111-42-2 [RN]
2,2′-Iminodiethanol
2,2'-Dihydroxydiethylamine
2,2'-Iminobisethanol
2,2'-Iminodiethanol [ACD/IUPAC Name]
2,2'-Iminodiethanol [German] [ACD/IUPAC Name]
2,2'-Iminodiéthanol [French] [ACD/IUPAC Name]
203-868-0 [EINECS]
Bis(2-hydroxyethyl)amine
Bis(β-hydroxyethyl)amine
More...

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

16957_FLUKA [DBID]
31589_FLUKA [DBID]
31590_FLUKA [DBID]
398179_SIAL [DBID]
bmse000371 [DBID]
D0681_SIAL [DBID]
D8885_SIAL [DBID]
NCI-C55174 [DBID]
NSC 4959 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless crystals or a syrupy, white liquid (above 82F) with a mild, ammonia-like odor. NIOSH KL2975000
      solid or viscous liquid with an amine odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with carbon dioxide, strong acids, strong oxidizing agents.Deliquescent. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 710 mg kg-1, IPR-RAT LD50 2300 mg kg-1, SCU-MUS LD50 3553 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      22-38-41-48/22 Alfa Aesar A13389
      26-36/37/39-46 Alfa Aesar A13389
      Danger Alfa Aesar A13389
      H318-H373-H302-H315 Alfa Aesar A13389
      Harmful/Corrosive/Hygroscopic SynQuest 4156-1-62
      IRRITANT Matrix Scientific 097290
      Irritant: May cause cancer,blindness,cyanosis, CNS damage Alfa Aesar A13389
      P260-P280-P305+P351+P338-P310-P362-P501a Alfa Aesar A13389
      Safety glasses, gloves, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A13389
    • First-Aid:

      Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH KL2975000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH KL2975000
    • Symptoms:

      Irritation eyes, skin, nose, throat; eye burns, corneal necrosis; skin burns; lacrimation (discharge of tears), cough, sneezing NIOSH KL2975000
    • Target Organs:

      Eyes, skin, respiratory system NIOSH KL2975000
    • Incompatibility:

      Oxidizers, strong acids, acid anhydrides, halides [Note: Reacts with CO2 in the air. Hygroscopic (i.e., absorbs moisture from the air). Corrosive to copper, zinc & galvanized iron.] NIOSH KL2975000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench NIOSH KL2975000
    • Exposure Limits:

      NIOSH REL : TWA 3 ppm (15 mg/m 3 ) OSHA PEL ?: none NIOSH KL2975000
  • Gas Chromatography
    • Retention Index (Kovats):

      1103 (estimated with error: 89) NIST Spectra mainlib_229047, replib_157158, replib_288461
      2141 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111422; 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
      2180 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 200 C; CAS no: 111422; 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
      2200 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 3 m; Column type: Packed; Start T: 179 C; CAS no: 111422; 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: 1.1±0.1 g/cm3
Boiling Point: 268.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 58.8±6.0 kJ/mol
Flash Point: 137.8±0.0 °C
Index of Refraction: 1.466
Molar Refractivity: 27.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -4.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 52 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 43.5±3.0 dyne/cm
Molar Volume: 98.4±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) =  -1.71
    Log Kow (Exper. database match) =  -1.43
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000542  (Modified Grain method)
    MP  (exp database):  28 deg C
    BP  (exp database):  268.8 deg C
    VP  (exp database):  2.80E-04 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0003 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.43 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  DOW CHEMICAL COMPANY (1980)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  DOW CHEMICAL COMPANY (1980)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-011  atm-m3/mole
   Group Method:   3.46E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (exp database)
  Log Kaw used:  -8.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1688
   Biowin2 (Non-Linear Model)     :   0.9923
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3112  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9982  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9526
   Biowin6 (MITI Non-Linear Model):   0.9494
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3829
 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):  0.04 Pa (0.0003 mm Hg)
  Log Koa (Koawin est  ): 7.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-005 
       Octanol/air (Koa) model:  5.69E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0027 
       Mackay model           :  0.00596 
       Octanol/air (Koa) model:  0.000455 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.6898 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.385 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00433 (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: -1.43 (expkow database)

 Volatilization from Water:
    Henry LC:  3.92E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.531E+007  hours   (6.381E+005 days)
    Half-Life from Model Lake : 1.671E+008  hours   (6.961E+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       0.00138         2.77         1000       
   Water     34.5            208          1000       
   Soil      65.5            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 387 hr




                    

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