InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

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Search term: ZBCBWPMODOFKDW-UHFFFAOYAO
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Inherent Properties, Identifiers and References

ChemSpider ID:	13835604
Empirical Formula:	C₄H₁₁NO₂
Molecular Weight:	105.1356
Nominal Mass:	105 Da
Average Mass:	105.1356 Da
Monoisotopic Mass:	105.078979 Da

Systematic Name:

2-(2-hydroxyethylamino)ethanol

SMILES:

OCCNCCO

InChI:

InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

InChIKey:

ZBCBWPMODOFKDW-UHFFFAOYAO

Std. InChI:

InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2

Std. InChIKey:

ZBCBWPMODOFKDW-UHFFFAOYSA-N

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Wikipedia Article(s)

Diethanolamine, often abbreviated as DEA, is an organic compound with the formula HN(CH₂CH₂OH)₂. This colorless liquid is polyfunctional, being a secondary amine and a diol. Like other organic amines, diethanolamine acts as a weak base. Reflecting the hydrophilic character of the alcohol groups, DEA is soluble in water, and is even hygroscopic. Amides prepared from DEA are often also hydrophilic. Read more... or Edit at Wikipedia...

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Supplemental Information

Links & References

Stones Graham. Investigation of macrocyclisation routes to 1,4,7-triazacyclononanes: efficient syntheses from 1,2-ditosylamides, Organic & Biomolecular Chemistry, 2008

[DOI: 10.1039/b716938h]

User Data

experimental physchem properties

Melting Point: 27-30

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 28 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: 268-270

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 516F (Decomposes)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: ca. 268 C (decomposes)

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 176(349F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 279F

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 169 C (closed cup)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.097

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Specific Gravity: 1.10

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Refraction Index: 1.4770

The refractive index (or index of refraction) of a medium is a measure for how much the speed of light (or other waves such as sound waves) is reduced inside the medium. See also: Refraction Index

Solubility: 95%

No description available

Ionization Potential: ?

No description available

Vapor Pressure: <0.01 mmHg

No description available

miscellaneous

Appearance: Colorless crystals or a syrupy, white liquid (above 82F) with a mild, ammonia-like odor.

Visual appearance of the given substance.

Appearance: solid or viscous liquid with an amine odour

Visual appearance of the given substance.

Stability: Stable. Incompatible with carbon dioxide, strong acids, strong oxidizing agents.Deliquescent.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: ORL-RAT LD50 710 mg kg-1, IPR-RAT LD50 2300 mg kg-1, SCU-MUS LD50 3553 mg kg-1

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: Irritant: May cause cancer,blindness,cyanosis, CNS damage

See Chemical Safety

Safety: Safety glasses, gloves, adequate ventilation.

See Chemical Safety

First Aid: Eye: Irrigate immediately Skin: Water flush immediately Breathing: Respiratory support Swallow: Medical attention immediately

No description available

Exposure Routes: inhalation, ingestion, skin and/or eye contact

No description available

Symptoms: Irritation eyes, skin, nose, throat; eye burns, corneal necrosis; skin burns; lacrimation (discharge of tears), cough, sneezing

No description available

Target Organs: Eyes, skin, respiratory system

No description available

Incompatibilities and Reactivities: 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.]

No description available

Personal protection and Sanitation: Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: Daily Provide: Eyewash, Quick drench

No description available

Exposure Limits: NIOSH REL : TWA 3 ppm (15 mg/m 3 ) OSHA PEL ?: none

No description available

Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

2,2'-Iminodiethanol

2,2'-Iminodiéthanol

ethanol, 2,2'-iminobis-

111-42-2 [RN]

2,2′-Iminodiethanol

2,2'-Dihydroxydiethylamine

2,2'Iminobisethanol

2,2'-Iminobisethanol

2,2'-Iminobisethanol, N-tallow alkyl, N-oxide

203-868-0 [EINECS/ELINCS]

More...

Database ID(s)

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

ACD/Labs Predicted Properties

ACD/LogP:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	3	#H bond donors:	3
#Freely Rotating Bonds:	6	Polar Surface Area:	52.49 Å²
Index of Refraction:	1.465	Molar Refractivity:	27.24 cm³
Molar Volume:	98.3 cm³	Polarizability:	10.8 10^-24cm³
Surface Tension:	43.5 dyne/cm	Density:	1.068 g/cm³
Flash Point:	137.8 °C	Enthalpy of Vaporization:	58.81 kJ/mol
Boiling Point:	268.4 °C at 760 mmHg	Vapour Pressure:	0.00104 mmHg at 25°C

MeSH

EPI Summary

            
 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