ChemSpider 2D Image | N,N-Dimethylglycine | C4H9NO2


  • Molecular FormulaC4H9NO2
  • Average mass103.120 Da
  • Monoisotopic mass103.063332 Da
  • ChemSpider ID653

More details:

Featured data source

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

N,N-Dimethylglycine [ACD/IUPAC Name]
(Dimethylamino)acetic acid
(Dimethylamino)essigsäure [German]
1118-68-9 [RN]
214-267-8 [EINECS]
Acide (diméthylamino)acétique [French]
dimethylglycine [Wiki]
Glycine, N,N-dimethyl- [ACD/Index Name]
N,N-Dimethylglycin [German] [ACD/IUPAC Name]
N,N-Diméthylglycine [French] [ACD/IUPAC Name]

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

1700261 [DBID]
MB9865000 [DBID]
MFCD00004283 [DBID]
40360_FLUKA [DBID]
bmse000241 [DBID]
BR-41194 [DBID]
BRN 1700261 [DBID]
C01026 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy [NC-19528]
    • Safety:

      20/21/22 Novochemy [NC-19528]
      20/21/36/37/39 Novochemy [NC-19528]
      22 Alfa Aesar A19670
      36-60 Alfa Aesar A19670
      GHS07; GHS09 Novochemy [NC-19528]
      H302 Alfa Aesar A19670
      H332; H403 Novochemy [NC-19528]
      Harmful/Hygroscopic/Keep Cold/Store under Argon SynQuest 4158-1-40
      Harmful/Hygroscopic/Store under Argon SynQuest 4158-1-40
      IRRITANT Matrix Scientific 027373
      P264-P270-P301+P312-P330-P501a Alfa Aesar A19670
      P305+P351+P338; P376; P270 Novochemy [NC-19528]
      Warning Alfa Aesar A19670
      Warning Novochemy [NC-19528]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A19670
      Xn Novochemy [NC-19528]
    • Chemical Class:

      An <element>N</element>-methylglycine that is glycine carrying two <element>N</element>-methyl substituents. ChEBI CHEBI:17724, CHEBI:58251
      An amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of <element>N</element>,<element>N</element>-dimethylglycine; major species at pH 7.3. ChEBI CHEBI:17724, CHEBI:58251
      An amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. ChEBI
      An N-methylglycine that is glycine carrying two N-methyl substituents. ChEBI
  • Gas Chromatography

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

Density: 1.1±0.1 g/cm3
Boiling Point: 175.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.7 mmHg at 25°C
Enthalpy of Vaporization: 45.4±6.0 kJ/mol
Flash Point: 59.8±22.6 °C
Index of Refraction: 1.449
Molar Refractivity: 25.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.30
ACD/LogD (pH 5.5): -2.84
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 10.3±0.5 10-24cm3
Surface Tension: 37.6±3.0 dyne/cm
Molar Volume: 96.4±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) =  -2.73
    Log Kow (Exper. database match) =  -2.91
       Exper. Ref:  Tsai,RS et al. (1991)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  379.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48  (Modified Grain method)
    MP  (exp database):  185.5 deg C
    BP  (exp database):  63.9 deg C
    Subcooled liquid VP: 165 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.977e+005
       log Kow used: -2.91 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4006e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.42E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.586E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.91  (exp database)
  Log Kaw used:  -6.654  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.744
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5659
   Biowin2 (Non-Linear Model)     :   0.4911
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0811  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7965  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5519
   Biowin6 (MITI Non-Linear Model):   0.5774
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1852
 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):  2.2E+004 Pa (165 mm Hg)
  Log Koa (Koawin est  ): 3.744
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36E-010 
       Octanol/air (Koa) model:  1.36E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.93E-009 
       Mackay model           :  1.09E-008 
       Octanol/air (Koa) model:  1.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.5642 E-12 cm3/molecule-sec
      Half-Life =     0.142 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.699 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.92E-009 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.452
      Log Koc:  0.162 

 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: -2.91 (expkow database)

 Volatilization from Water:
    Henry LC:  5.42E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.097E+005  hours   (4571 days)
    Half-Life from Model Lake : 1.197E+006  hours   (4.987E+004 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       0.0999          3.4          1000       
   Water     40.9            360          1000       
   Soil      59              720          1000       
   Sediment  0.0748          3.24e+003    0          
     Persistence Time: 506 hr


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