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

1,1-Dimethoxyhexane

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID66748

More details:






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

1,1-Dimethoxyhexan [German] [ACD/IUPAC Name]
1,1-Dimethoxyhexane [ACD/IUPAC Name]
1,1-Diméthoxyhexane [French] [ACD/IUPAC Name]
1599-47-9 [RN]
216-488-5 [EINECS]
HEXANAL DIMETHYL ACETAL
Hexanal, dimethyl acetal
Hexane, 1,1-dimethoxy- [ACD/Index Name]
MFCD00036508 [MDL number]
Aldehyde C-6 dimethyl acetal
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

547174_ALDRICH [DBID]
AI3-36019 [DBID]
ZINC01995276 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      10-36/37/38 Alfa Aesar A18824
      3 Alfa Aesar A18824
      7-26-33-37-60 Alfa Aesar A18824
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A18824
      H226-H315-H319-H335 Alfa Aesar A18824
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A18824
      Warning Alfa Aesar A18824
  • Gas Chromatography
    • Retention Index (Kovats):

      904 (estimated with error: 68) NIST Spectra mainlib_132121
      929 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 115 C; CAS no: 1599479; Active phase: Squalane; Data type: Kovats RI; Authors: Lafosse, M.; Thuaud-Chourrout, N., Etude du comportement de composes halogenes et methoxyles en CG dans le cas de quatre phases stationnaires liquides pouvant former des liaisons de type donneur-accepteur d'electrons avec les groupes fonctionnels de ces composes, Chromatographia, 8(4), 1975, 195-202.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      964 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1599479; 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
      980 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 1599479; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hadaruga, N.G.; Hadaruga, D.I.; Paunescu, V.; Tatu, C.; Ordodi, V.L.; Bandur, G.; Lupea, A.X., Thermal stability of the linoleic acid/.alpha.- and .beta.-cyclodextrin complexes, Food Chem., 99, 2006, 500-508.) NIST Spectra nist ri
      927.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 160 C; End T: 230 C; End time: 5 min; Start time: 1 min; CAS no: 1599479; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Sanches-Silva, A.; Lopez-Hernandez, J.; Paseiro-Losada, P.; Simal-Lozano, J., Study of the effect of light on fatty acids of potato crisps using a gas chromatographic method, Anal. Chim. Acta., 524, 2004, 191-200.) NIST Spectra nist ri
      1156 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1599479; 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

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

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: 31.3±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): 2.47
ACD/BCF (pH 5.5): 44.57
ACD/KOC (pH 5.5): 527.24
ACD/LogD (pH 7.4): 2.47
ACD/BCF (pH 7.4): 44.57
ACD/KOC (pH 7.4): 527.24
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:   2.18E-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 =  15.9479 E-12 cm3/molecule-sec
      Half-Life =     0.671 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.048 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       3.27            16.1         1000       
   Water     28.9            360          1000       
   Soil      67.7            720          1000       
   Sediment  0.128           3.24e+003    0          
     Persistence Time: 309 hr




                    

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