ChemSpider 2D Image | 1,1-Diethoxybutane | C8H18O2

1,1-Diethoxybutane

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID69652

More details:






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

1,1-Diethoxybutan [German] [ACD/IUPAC Name]
1,1-Diethoxybutane [ACD/IUPAC Name]
1,1-Diéthoxybutane [French] [ACD/IUPAC Name]
222-913-5 [EINECS]
3658-95-5 [RN]
BUTANAL DIETHYL ACETAL
Butane, 1,1-diethoxy- [ACD/Index Name]
Butyraldehyde diethyl acetal
Butyraldehyde, diethyl acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography
    • Retention Index (Kovats):

      904 (estimated with error: 68) NIST Spectra mainlib_4286, replib_250018, replib_21348
      990 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.28 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 3658955; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Shibamoto, T.; Kamiya, Y.; Mihara, S., Isolation and identification of volatile compounds in cooked meat: sukiyaki, J. Agric. Food Chem., 29, 1981, 57-63.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      880 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3658955; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      929 (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: 3658955; 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
      872 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.35 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 45 C; End T: 220 C; CAS no: 3658955; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Georgilopoulos, D.N.; Gallois, A.N., Flavour compounds of a commercial concentrated blackberry juice, Food Chem., 28, 1988, 141-148.) NIST Spectra nist ri
      1030 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 3658955; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      979 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Description: 50C(1.2min) =>16C/min =>150C => 66C/min => 240C (2.5min); CAS no: 3658955; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: LECO Corporation, Qualitative comparison of whisky samples using fast GC/TOFMS, 2003.) NIST Spectra nist ri
      988 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 280 C; CAS no: 3658955; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Korany, K.; Mednyanszky, Zs.; Amtmann, M., Preliminary results of a recognition method visualizing the aroma and fragrance features, Acta Aliment., 29(2), 2000, 187-198.) NIST Spectra nist ri
    • Retention Index (Linear):

      1031 (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: 3658955; 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

Density: 0.8±0.1 g/cm3
Boiling Point: 143.0±0.0 °C at 760 mmHg
Vapour Pressure: 6.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.4±3.0 kJ/mol
Flash Point: 28.9±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)         :  -0.0168
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8587  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.4418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0210
 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 =  23.8094 E-12 cm3/molecule-sec
      Half-Life =     0.449 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.391 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       2.36            10.8         1000       
   Water     29.1            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.129           3.24e+003    0          
     Persistence Time: 306 hr




                    

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