ChemSpider 2D Image | Deanol | C4H11NO

Deanol

  • Molecular FormulaC4H11NO
  • Average mass89.136 Da
  • Monoisotopic mass89.084061 Da
  • ChemSpider ID13854944

More details:



Featured data source



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

108-01-0 [RN]
2-(Dimethylamino)ethanol [ACD/IUPAC Name]
2-(Dimethylamino)ethanol [German] [ACD/IUPAC Name]
2-(Diméthylamino)éthanol [French] [ACD/IUPAC Name]
Deanol [Wiki]
DMAE
Ethanol, 2-(dimethylamino)- [ACD/Index Name]
N,N-Dimethylethanolamine
(2-HYDROXYETHYL)DIMETHYLAMINE
(CH3)2NCH2CH2OH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

391263_ALDRICH [DBID]
471453_ALDRICH [DBID]
MFCD00035067 [DBID]
NSC 2652 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an amine-like Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Incompatible with oxidizing agents,copper, copper alloys, zinc, acids, galvanised iron.Hygroscopic. Oxford University Chemical Safety Data (No longer updated) More details
    • 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IPN-RAT LD50 1080 mg kg-1, IPN-MUS LD50 234 mg kg-1, SCU-MUS LD50 961 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      1/2-25-26-36/37/39-45 Alfa Aesar B23616
      10-20/21/22-34 Alfa Aesar B23616
      8 Alfa Aesar B23616
      Danger Alfa Aesar B23616
      Danger Biosynth W-108727
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar B23616
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B23616
      GHS02; GHS05; GHS07 Biosynth W-108727
      H226; H302; H312; H314; H332 Biosynth W-108727
      H314-H226-H302-H312-H332 Alfa Aesar B23616
      P210-P260-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B23616
      P280; P305+P351+P338; P310 Biosynth W-108727
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      711 (estimated with error: 89) NIST Spectra mainlib_291405, replib_704, replib_233216
    • Retention Index (Normal Alkane):

      710 (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: 108010; Active phase: OV-101; Carrier gas: N2/He; Salt/Mix CASNO: 67-48-1; Phase thickness: 0.10 um; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Experimentally measured retention indices., 2005.) NIST Spectra nist ri
      706 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 108010; Active phase: DB-1; Salt/Mix CASNO: 67-48-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      708 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 108010; Active phase: DB-1; Salt/Mix CASNO: 67-48-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 135.0±0.0 °C at 760 mmHg
Vapour Pressure: 3.4±0.5 mmHg at 25°C
Enthalpy of Vaporization: 43.4±6.0 kJ/mol
Flash Point: 40.6±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 25.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -3.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 23 Å2
Polarizability: 10.2±0.5 10-24cm3
Surface Tension: 30.7±3.0 dyne/cm
Molar Volume: 99.3±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) =  -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




                    

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