ChemSpider 2D Image | 1-Butoxy-1-ethoxyethane | C8H18O2

1-Butoxy-1-ethoxyethane

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID480309

More details:

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

1-(1-Ethoxyethoxy)butan [German] [ACD/IUPAC Name]
1-(1-Ethoxyethoxy)butane [ACD/IUPAC Name]
1-(1-Éthoxyéthoxy)butane [French] [ACD/IUPAC Name]
1-Butoxy-1-ethoxyethane
4OY1&O2 [WLN]
57006-87-8 [RN]
Butane, 1-(1-ethoxyethoxy)- [ACD/Index Name]
MFCD00225276 [MDL number]

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

  • Miscellaneous
  • Gas Chromatography

    • Retention Index (Kovats):

      904 (estimated with error: 68) NIST Spectra mainlib_279767, replib_249084

    • Retention Index (Normal Alkane):

      872 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40 0C (2 min) ^ 5 0C/min -> 80 0C ^ 7 oC/min -> 160 0C ^ 9 0C/min -> 200 0C ^ 20 0C/min -> 280 0C (10 min); CAS no: 57006878; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri

    • Retention Index (Linear):

      975 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 35C(0.7min) =>20C/min =>70C =>4C/min=> 240C; CAS no: 57006878; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Ferrari, G.; Lablanquie, O.; Cantagrel, R.; Ledauphin, J.; Payot, T.; Fournier, N.; Guichard, E., Determination of key odorant compounds in freshly distilled cognac using GC-O, GC-MS, and sensory evaluation, J. Agric. Food Chem., 52, 2004, 5670-5676.) NIST Spectra nist ri
      1049 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 5 min; CAS no: 57006878; Active phase: ZB-Wax; Carrier gas: He; Phase thickness: 0.15 um; Data type: Linear RI; Authors: Ledauphin, J.; Saint-Clair, J.-F.; Lablanquie, O.; Guichard, H.; Founier, N.; Guichard, E.; Barillier, D., Identification of trace volatile compounds in freshly distilled calvados and cognac using preparative separations coupled with gas chromatography-mass spectrometry, J. Agric. Food Chem., 52, 2004, 5124-5134.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 155.5±8.0 °C at 760 mmHg
Vapour Pressure: 3.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.6±3.0 kJ/mol
Flash Point: 31.2±18.0 °C
Index of Refraction: 1.405
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 1.74
ACD/BCF (pH 5.5): 12.36
ACD/KOC (pH 5.5): 210.53
ACD/LogD (pH 7.4): 1.74
ACD/BCF (pH 7.4): 12.36
ACD/KOC (pH 7.4): 210.53
Polar Surface Area: 18 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 173.7±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.99  (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):  1068
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3779.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-004  atm-m3/mole
   Group Method:   1.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.017E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -2.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0916
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8864  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.4418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2968
 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):  545 Pa (4.09 mm Hg)
  Log Koa (Koawin est  ): 4.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.5E-009 
       Octanol/air (Koa) model:  4.45E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.99E-007 
       Mackay model           :  4.4E-007 
       Octanol/air (Koa) model:  3.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.7859 E-12 cm3/molecule-sec
      Half-Life =     0.415 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.978 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.19E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.984 (BCF = 9.64)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  0.000209 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.622  hours
    Half-Life from Model Lake :      151.8  hours   (6.326 days)

 Removal In Wastewater Treatment:
    Total removal:              11.37  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.20  percent
    Total to Air:                9.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.21            9.96         1000       
   Water     29.2            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 306 hr

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