InChI=1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

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Search term: UEEJHVSXFDXPFK-UHFFFAOYAY
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Inherent Properties, Identifiers and References

ChemSpider ID:	13854944
Empirical Formula:	C₄H₁₁NO
Molecular Weight:	89.1362
Nominal Mass:	89 Da
Average Mass:	89.1362 Da
Monoisotopic Mass:	89.084064 Da

Systematic Name:

2-dimethylaminoethanol

SMILES:

CN(C)CCO

InChI:

InChI=1/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

InChIKey:

UEEJHVSXFDXPFK-UHFFFAOYAY

Std. InChI:

InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3

Std. InChIKey:

UEEJHVSXFDXPFK-UHFFFAOYSA-N

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experimental physchem properties

Melting Point: -60

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: -70 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: 134-136

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: 134 - 136 C C

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: 31(87F)

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: 40 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: 0.886

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: 1.4294

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

miscellaneous

Appearance: colourless liquid with an amine-like

Visual appearance of the given substance.

Stability: Stable. Flammable. Incompatible with oxidizing agents,copper, copper alloys, zinc, acids, galvanised iron.Hygroscopic.

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

Toxicity: ORL-RAT LD50 2340 mg kg-1, IPN-RAT LD50 1080 mg kg-1, IPN-MUS LD50 234 mg kg-1, SCU-MUS LD50 961 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: DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes

See Chemical Safety

Safety: Safety glasses, adequate ventilation.

See Chemical Safety

Names and Synonyms

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

2-(Dimethylamino)ethanol

ethanol, 2-(dimethylamino)-

(2-Hydroxyethyl)dimethylamine

108-01-0 [RN]

2-(Dimethylamino)-1-ethanol

2-(N,N-Dimethylamino)ethanol

203-542-8 [EINECS/ELINCS]

2498-25-1 [RN]

2-Dimethylaminoethanol

2-Dimethylamino-ethanol

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:	2	#H bond donors:	1
#Freely Rotating Bonds:	3	Polar Surface Area:	23.47 Å²
Index of Refraction:	1.433	Molar Refractivity:	25.83 cm³
Molar Volume:	99.3 cm³	Polarizability:	10.24 10^-24cm³
Surface Tension:	30.6 dyne/cm	Density:	0.897 g/cm³
Flash Point:	40.6 °C	Enthalpy of Vaporization:	43.4 kJ/mol
Boiling Point:	135 °C at 760 mmHg	Vapour Pressure:	3.39 mmHg at 25°C

MeSH

EPI Summary

            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -59 deg C
    BP  (exp database):  134 deg C
    VP  (exp database):  3.18E+00 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: -0.94 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  HANN,RWJR & JENSEN,PA (1977)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  HANN,RWJR & JENSEN,PA (1977)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-009  atm-m3/mole
   Group Method:   1.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.847E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.94  (KowWin est)
  Log Kaw used:  -7.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.200
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6586
   Biowin2 (Non-Linear Model)     :   0.6543
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9074  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5606  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6229
   Biowin6 (MITI Non-Linear Model):   0.7339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2132
 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):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 6.200
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  3.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  3.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3745 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.602
      Log Koc:  0.205 

 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: -0.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.123E+005  hours   (1.301E+004 days)
    Half-Life from Model Lake : 3.407E+006  hours   (1.42E+005 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       0.0376          2.85         1000       
   Water     39.8            360          1000       
   Soil      60.1            720          1000       
   Sediment  0.0728          3.24e+003    0          
     Persistence Time: 544 hr