ChemSpider 2D Image | DMEA | C4H11N

DMEA

  • Molecular FormulaC4H11N
  • Average mass73.137 Da
  • Monoisotopic mass73.089149 Da
  • ChemSpider ID11230

More details:






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

209-940-8 [EINECS]
598-56-1 [RN]
dimethylethylamine
DMEA
Ethanamine, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethylethanamin [German] [ACD/IUPAC Name]
N,N-Dimethylethanamine [ACD/IUPAC Name]
N,N-Diméthyléthanamine [French] [ACD/IUPAC Name]
N-Ethyldimethylamine
C2H5N(CH3)2
More...

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

03442_FLUKA [DBID]
239356_ALDRICH [DBID]
652571_ALDRICH [DBID]
AI3-52225 [DBID]
HSDB 5712 [DBID]
SDA 16-040-00 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Extremely flammable - note low flash point. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      11-20/22-34 Alfa Aesar B23992
      3 Alfa Aesar B23992
      3-16-26-36-45 Alfa Aesar B23992
      Danger Alfa Aesar B23992
      DANGER: FLAMMABLE, CORROSIVE, burns skin and eyes Alfa Aesar B23992
      H225-H314-H302-H332 Alfa Aesar B23992
      P210-P280f-P235-P305+P351+P338-P309-P310 Alfa Aesar B23992
      Safety glasses, good ventilation. Remove all sourcesof ignition from working area. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      468 (estimated with error: 83) NIST Spectra mainlib_230308, replib_313
      510 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 598561; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri
      516 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.7 m; Column type: Packed; Start T: 80 C; CAS no: 598561; Active phase: Apiezon L; Substrate: Chromosorb G AW (80-100 mesh); Data type: Kovats RI; Authors: Zhuravleva, I.L.; Golovnya, R.V.; Terenina, M.B.; Grigorieva, D.N., Gas chromatographic behaviour of some unsymmetrical tertiary amines, Zh. Anal. Khim., 36, 1981, 968-975.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      504 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 598561; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 36.3±3.0 °C at 760 mmHg
Vapour Pressure: 495.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 28.1±3.0 kJ/mol
Flash Point: -36.1±0.0 °C
Index of Refraction: 1.393
Molar Refractivity: 24.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): -2.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 9.6±0.5 10-24cm3
Surface Tension: 20.6±3.0 dyne/cm
Molar Volume: 101.8±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) =  0.53
    Log Kow (Exper. database match) =  0.70
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  45.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -96.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  493  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -140 deg C
    BP  (exp database):  36.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.451e+005
       log Kow used: 0.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.7745e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.85E-005  atm-m3/mole
   Group Method:   1.54E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.375E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.70  (exp database)
  Log Kaw used:  -2.703  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.403
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5075
   Biowin2 (Non-Linear Model)     :   0.4371
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7827  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4604
   Biowin6 (MITI Non-Linear Model):   0.5156
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4515
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.56E+004 Pa (492 mm Hg)
  Log Koa (Koawin est  ): 3.403
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.57E-011 
       Octanol/air (Koa) model:  6.21E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.65E-009 
       Mackay model           :  3.66E-009 
       Octanol/air (Koa) model:  4.97E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.3831 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.66E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.71
      Log Koc:  1.458 

 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: 0.70 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000154 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.124  hours
    Half-Life from Model Lake :      116.7  hours   (4.863 days)

 Removal In Wastewater Treatment:
    Total removal:               8.84  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                7.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            3.32         1000       
   Water     51.9            360          1000       
   Soil      46.6            720          1000       
   Sediment  0.0994          3.24e+003    0          
     Persistence Time: 198 hr




                    

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