ChemSpider 2D Image | 1,1-Diethoxy-2-methylbutane | C9H20O2

1,1-Diethoxy-2-methylbutane

  • Molecular FormulaC9H20O2
  • Average mass160.254 Da
  • Monoisotopic mass160.146332 Da
  • ChemSpider ID494257

More details:

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

1,1-Diethoxy-2-methylbutan [German] [ACD/IUPAC Name]
1,1-Diethoxy-2-methylbutane [ACD/IUPAC Name]
1,1-Diéthoxy-2-méthylbutane [French] [ACD/IUPAC Name]
3658-94-4 [RN]
Butane, 1,1-diethoxy-2-methyl- [ACD/Index Name]
Butyraldehyde, 2-methyl-, diethyl acetal
1,1-DIETHOXY-2-METHYL-BUTANE

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

  • Gas Chromatography

    • Retention Index (Kovats):

      939 (estimated with error: 68) NIST Spectra mainlib_5713

    • Retention Index (Normal Alkane):

      953 (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: 4 K/min; Start T: 40 C; End T: 250 C; End time: 15 min; Start time: 2 min; CAS no: 3658944; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1068 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 3658944; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      1079 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 3658944; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Xu, Y.; Li, J.; Fan, W.; Jiang, W., Profile of volatile compounds in 11 brandies by headspace solid-phase microextraction followed by gas chromatography-mass spectrometry, J. Food. Sci., 74(2), 2009, c90-c99.) NIST Spectra nist ri
      1063 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 3658944; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 3658944; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Characterization of Aroma Compounds of Chinese "Wuliangye" and "Jiannanchun" Liquors by Aroma Extract Dilution Analysis, J. Agric. Food Chem., 54, 2006, 2695-2704.) NIST Spectra nist ri
      1067 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 5 min; Start time: 2 min; CAS no: 3658944; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Fan, W.; Qian, M.C., Headspace Solid Phase Microextraction and Gas Chromatography-Olfactometry Dilution Analysis of Young and Aged Chinese "Yanghe Daqu" Liquors, J. Agric. Food Chem., 53, 2005, 7931-7938.) NIST Spectra nist ri

    • Retention Index (Linear):

      1068 (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: 3658944; 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
      1067 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 1.8 K/min; Start T: 35 C; End T: 220 C; End time: 10 min; Start time: 10 min; CAS no: 3658944; 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: 162.0±8.0 °C at 760 mmHg
Vapour Pressure: 2.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.2±3.0 kJ/mol
Flash Point: 30.3±18.0 °C
Index of Refraction: 1.409
Molar Refractivity: 47.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.56
ACD/LogD (pH 5.5): 2.27
ACD/BCF (pH 5.5): 31.39
ACD/KOC (pH 5.5): 410.25
ACD/LogD (pH 7.4): 2.27
ACD/BCF (pH 7.4): 31.39
ACD/KOC (pH 7.4): 410.25
Polar Surface Area: 18 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 24.6±3.0 dyne/cm
Molar Volume: 190.6±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) =  2.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  407.1
       log Kow used: 2.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2015.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-004  atm-m3/mole
   Group Method:   3.38E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.60  (KowWin est)
  Log Kaw used:  -1.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.546
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0235
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8277  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5970  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2869
   Biowin6 (MITI Non-Linear Model):   0.2408
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2504
 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):  369 Pa (2.77 mm Hg)
  Log Koa (Koawin est  ): 4.546
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-009 
       Octanol/air (Koa) model:  8.63E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.93E-007 
       Mackay model           :  6.5E-007 
       Octanol/air (Koa) model:  6.9E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.4987 E-12 cm3/molecule-sec
      Half-Life =     0.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.034 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.72E-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 = 1.306 (BCF = 20.21)
       log Kow used: 2.60 (estimated)

 Volatilization from Water:
    Henry LC:  0.000277 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.968  hours
    Half-Life from Model Lake :      149.4  hours   (6.226 days)

 Removal In Wastewater Treatment:
    Total removal:              14.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.06  percent
    Total to Air:               11.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.88            10.1         1000       
   Water     23.8            360          1000       
   Soil      74.1            720          1000       
   Sediment  0.195           3.24e+003    0          
     Persistence Time: 346 hr

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