ChemSpider 2D Image | diethylmethylamine | C5H13N

diethylmethylamine

  • Molecular FormulaC5H13N
  • Average mass87.163 Da
  • Monoisotopic mass87.104797 Da
  • ChemSpider ID11527

More details:






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

1199574-70-3 [RN]
210-480-5 [EINECS]
616-39-7 [RN]
diethylmethylamine
Ethanamine, N-ethyl-N-methyl- [ACD/Index Name]
methyldiethyl amine
MFCD00009049 [MDL number]
N,N-Diethylmethylamine
N-Ethyl-N-methylethanamin [German] [ACD/IUPAC Name]
N-Ethyl-N-methylethanamine [ACD/IUPAC Name]
More...

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

1730930 [DBID]
TTY3F6611G [DBID]
32441_FLUKA [DBID]
D98203_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      567 (estimated with error: 83) NIST Spectra mainlib_233768, replib_46224
      591 (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: 616397; 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
      605 (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: 616397; 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):

      604 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 15 min; Start time: 1 min; CAS no: 616397; Active phase: DB-5; Carrier gas: Helium; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Savel'eva, E.I.; Zenkevich, I.G.; Radilov, A.S., Identification the Products of Chemical Neutralization of O-Isobutyl-S-(2-diethylaminoethyl)methylthiophosphonate in the Composition of Bitumen-Salt Matrices, Zh. Anal. Khim. (Rus.), 58(2), 2003, 135-145, In original 135-145.) 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: 63.7±8.0 °C at 760 mmHg
Vapour Pressure: 169.4±0.1 mmHg at 25°C
Enthalpy of Vaporization: 30.6±3.0 kJ/mol
Flash Point: -23.9±0.0 °C
Index of Refraction: 1.404
Molar Refractivity: 28.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.13
ACD/LogD (pH 5.5): -1.93
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 3 Å2
Polarizability: 11.5±0.5 10-24cm3
Surface Tension: 22.2±3.0 dyne/cm
Molar Volume: 118.3±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  70.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -83.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  155  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -196 deg C
    BP  (exp database):  66 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.73e+005
       log Kow used: 1.02 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.5e+005 mg/L (49 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3063e+005 mg/L
    Wat Sol (Exper. database match) =  450000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.44E-005  atm-m3/mole
   Group Method:   1.86E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.028E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -2.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5008
   Biowin2 (Non-Linear Model)     :   0.3889
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.4340  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4681
   Biowin6 (MITI Non-Linear Model):   0.5217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4255
 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):  2.03E+004 Pa (152 mm Hg)
  Log Koa (Koawin est  ): 3.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-010 
       Octanol/air (Koa) model:  9.77E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.35E-009 
       Mackay model           :  1.18E-008 
       Octanol/air (Koa) model:  7.82E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.9718 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.511 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.59E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.47
      Log Koc:  1.744 

 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 = 0.086 (BCF = 1.219)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  0.000186 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.892  hours
    Half-Life from Model Lake :      120.7  hours   (5.031 days)

 Removal In Wastewater Treatment:
    Total removal:              10.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.67  percent
    Total to Air:                8.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            3.02         1000       
   Water     50.5            360          1000       
   Soil      48.1            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 194 hr




                    

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