ChemSpider 2D Image | 1,2-Diethoxyethane | C6H14O2

1,2-Diethoxyethane

  • Molecular FormulaC6H14O2
  • Average mass118.174 Da
  • Monoisotopic mass118.099380 Da
  • ChemSpider ID13835376

More details:






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

1,2-Diethoxyethane [ACD/IUPAC Name]
1,2-Diethoxyethan [German] [ACD/IUPAC Name]
1,2-Diéthoxyéthane [French] [ACD/IUPAC Name]
1,2-ETHANEDIOL, DIETHYL ETHER
16484-86-9 [RN]
211-076-1 [EINECS]
629-14-1 [RN]
Ethane, 1,2-diethoxy- [ACD/Index Name]
Ethylene glycol diethyl ether
KI1225000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

F99O7F0CYH [DBID]
UNII-F99O7F0CYH [DBID]
224111_ALDRICH [DBID]
31601_FLUKA [DBID]
AI3-19760 [DBID]
BRN 1732917 [DBID]
HSDB 71 [DBID]
HSDB 90 [DBID]
NCGC00091756-01 [DBID]
NSC 97395 [DBID]
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  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      3 Alfa Aesar L14283
      53-45 Alfa Aesar L14283
      61-62-11-19-36 Alfa Aesar L14283
      Danger Alfa Aesar L14283
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar L14283
      H225-H360Df-H319-EUH019 Alfa Aesar L14283
      P210-P280-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar L14283
  • Gas Chromatography
    • Retention Index (Kovats):

      769 (estimated with error: 68) NIST Spectra mainlib_245894, replib_125444, replib_229300
    • Retention Index (Normal Alkane):

      787 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629141; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Reciprocally Unambiguous Conformity Between GC Retention Indices and Boiling Points within Two- and Multidimensional Taxonomic Groups of Organic Compounds, J. Hi. Res. Chromatogr., 21(10), 1998, 565-568, In original 565-568., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 629141; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      771 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 629141; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      773 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; CAS no: 629141; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kawai, T.; Ishida, Y.; Kakiuchi, H.; Ikeda, N.; Higashida, T.; Nakamura, S., Flavor components of dried squid, J. Agric. Food Chem., 39(4), 1991, 770-777.) NIST Spectra nist ri
      744.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 629141; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      754.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 629141; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 119.4±8.0 °C at 760 mmHg
Vapour Pressure: 19.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.3±0.0 kJ/mol
Flash Point: 20.6±0.0 °C
Index of Refraction: 1.391
Molar Refractivity: 33.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.96
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.96
Polar Surface Area: 18 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 140.3±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) =  0.77
    Log Kow (Exper. database match) =  0.66
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  121.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74 deg C
    BP  (exp database):  119.4 deg C
    VP  (exp database):  3.37E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.783e+004
       log Kow used: 0.66 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  8.37e+004 mg/L (25 deg C)
        Exper. Ref:  EPA

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2032e+005 mg/L
    Wat Sol (Exper. database match) =  83700.00
       Exper. Ref:  EPA

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.36E-005  atm-m3/mole
   Group Method:   1.94E-006  atm-m3/mole
   Exper Database: 6.32E-05  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.078E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.66  (exp database)
  Log Kaw used:  -2.588  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  3.248
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0034
   Biowin2 (Non-Linear Model)     :   0.0040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9207  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6578  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5620
   Biowin6 (MITI Non-Linear Model):   0.6585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2664
 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):  4.49E+003 Pa (33.7 mm Hg)
  Log Koa (Koawin est  ): 3.248
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.68E-010 
       Octanol/air (Koa) model:  4.35E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.41E-008 
       Mackay model           :  5.34E-008 
       Octanol/air (Koa) model:  3.48E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.3624 E-12 cm3/molecule-sec
      Half-Life =     0.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.88E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.5
      Log Koc:  0.176 

 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: 0.66 (expkow database)

 Volatilization from Water:
    Henry LC:  6.32E-005 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      11.18  hours
    Half-Life from Model Lake :      213.1  hours   (8.88 days)

 Removal In Wastewater Treatment:
    Total removal:               5.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.72  percent
    Total to Air:                3.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.19            4.43         1000       
   Water     48.4            360          1000       
   Soil      50.3            720          1000       
   Sediment  0.0924          3.24e+003    0          
     Persistence Time: 257 hr




                    

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