ChemSpider 2D Image | diglyme | C6H14O3

diglyme

  • Molecular FormulaC6H14O3
  • Average mass134.174 Da
  • Monoisotopic mass134.094299 Da
  • ChemSpider ID13839575

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Featured data source



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

111-96-6 [RN]
1-Methoxy-2-(2-methoxyethoxy)ethan [German] [ACD/IUPAC Name]
1-Methoxy-2-(2-methoxyethoxy)ethane [ACD/IUPAC Name]
1-Méthoxy-2-(2-méthoxyéthoxy)éthane [French] [ACD/IUPAC Name]
diethylene glycol dimethyl ether
diglyme [Wiki]
Dimethyldiglycol
ethane, 1-methoxy-2-(2-methoxyethoxy)-
Ethane, 2,2'-oxybis[1-methoxy- [ACD/Index Name]
(2-Methoxyethyl) ether
More...

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

04143_FLUKA [DBID]
256390_ALDRICH [DBID]
281662_ALDRICH [DBID]
32208_FLUKA [DBID]
32210_FLUKA [DBID]
M14102_ALDRICH [DBID]
NSC 59726 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      3 Alfa Aesar A13397
      53-45 Alfa Aesar A13397
      60-61-10-19 Alfa Aesar A13397
      Danger Alfa Aesar A13397
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13397
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13397
      H360FD-H226-EUH019 Alfa Aesar A13397
      P210-P280-P281-P303+P361+P353-P405-P501a Alfa Aesar A13397
  • Gas Chromatography
    • Retention Index (Kovats):

      845 (estimated with error: 68) NIST Spectra mainlib_228683, replib_20950, replib_133188, replib_3211
    • Retention Index (Normal Alkane):

      950.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111966; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and quantitative determination of solvent formulations in automotive paints, J. Coat. Technol., 60(762), 1988, 45-50.) NIST Spectra nist ri
    • Retention Index (Linear):

      951 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 20 C; End T: 200 C; CAS no: 111966; Active phase: DB-5; Phase thickness: 1.0 um; Data type: Linear RI; Authors: Olson, K.L.; Wong, C.A.; Fleck, L.L.; Lazar, D.F., Qualitative and Quantitative Determination of Solvent Formulations in Automotive Paints, J. Chromatogr. Sci., 25, 1987, 418-423.) 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: 159.8±0.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 70.0±0.0 °C
Index of Refraction: 1.394
Molar Refractivity: 35.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.93
ACD/LogD (pH 7.4): -0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.93
Polar Surface Area: 28 Å2
Polarizability: 13.9±0.5 10-24cm3
Surface Tension: 25.6±3.0 dyne/cm
Molar Volume: 146.7±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) =  -0.48
    Log Kow (Exper. database match) =  -0.36
       Exper. Ref:  Funasaki,N et al. (1984)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  145.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -68 deg C
    BP  (exp database):  162 deg C
    VP  (exp database):  2.96E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.796e+005
       log Kow used: -0.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L (20 deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.08E-007  atm-m3/mole
   Group Method:   2.28E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.959E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.36  (exp database)
  Log Kaw used:  -5.070  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.710
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3584
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8766  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6249  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5159
   Biowin6 (MITI Non-Linear Model):   0.5219
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0091
 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):  395 Pa (2.96 mm Hg)
  Log Koa (Koawin est  ): 4.710
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-009 
       Octanol/air (Koa) model:  1.26E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.75E-007 
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  1.01E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6904 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.323 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.41E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -0.36 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.975E+005  hours   (1.239E+004 days)
    Half-Life from Model Lake : 3.245E+006  hours   (1.352E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0521          14.7         1000       
   Water     39              360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 569 hr




                    

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