ChemSpider 2D Image | dimethylglycine ethyl ester | C6H13NO2

dimethylglycine ethyl ester

  • Molecular FormulaC6H13NO2
  • Average mass131.173 Da
  • Monoisotopic mass131.094635 Da
  • ChemSpider ID105831

More details:

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

251-411-9 [EINECS]
dimethylglycine ethyl ester
Ethyl N,N-dimethylglycinate [ACD/IUPAC Name]
Ethyl-N,N-dimethylglycinat [German] [ACD/IUPAC Name]
Glycine, N,N-dimethyl-, ethyl ester [ACD/Index Name]
N,N-Diméthylglycinate d'éthyle [French] [ACD/IUPAC Name]
33229-89-9 [RN]
4-04-00-02366 [Beilstein]
Ethyl (dimethylamino)acetate

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

40370_FLUKA [DBID]
AI3-62123 [DBID]
BRN 1750085 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 150.5±0.0 °C at 760 mmHg
Vapour Pressure: 3.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.7±3.0 kJ/mol
Flash Point: 44.4±0.0 °C
Index of Refraction: 1.425
Molar Refractivity: 35.3±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.69
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.23
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.59
Polar Surface Area: 30 Å2
Polarizability: 14.0±0.5 10-24cm3
Surface Tension: 29.1±3.0 dyne/cm
Molar Volume: 138.3±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  147.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -34.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.07e+005
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.401e+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 :   2.30E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.518E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -4.027  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.097
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6540
   Biowin2 (Non-Linear Model)     :   0.9527
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7947  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5994  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6809
   Biowin6 (MITI Non-Linear Model):   0.7795
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2537
 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):  543 Pa (4.07 mm Hg)
  Log Koa (Koawin est  ): 4.097
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-009 
       Octanol/air (Koa) model:  3.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2E-007 
       Mackay model           :  4.42E-007 
       Octanol/air (Koa) model:  2.46E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.8840 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.761 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.21E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.32
      Log Koc:  1.156 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.741E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.973  days   
  Kb Half-Life at pH 7:     139.728  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.3E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      292.7  hours   (12.2 days)
    Half-Life from Model Lake :       3289  hours   (137.1 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.53            3.52         1000       
   Water     47.9            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0887          3.24e+003    0          
     Persistence Time: 334 hr


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