ChemSpider 2D Image | 1,1-Dimethoxyoctane | C10H22O2

1,1-Dimethoxyoctane

  • Molecular FormulaC10H22O2
  • Average mass174.281 Da
  • Monoisotopic mass174.161987 Da
  • ChemSpider ID55356

More details:






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

1,1-Dimethoxyoctan [German] [ACD/IUPAC Name]
1,1-Dimethoxyoctane [ACD/IUPAC Name]
1,1-Diméthoxyoctane [French] [ACD/IUPAC Name]
10022-28-3 [RN]
233-018-4 [EINECS]
Caprylaldehyde dimethyl acetal
Octanal dimethyl acetal
Octane, 1,1-dimethoxy- [ACD/Index Name]
"1,1-DIMETHOXYOCTANE"
[10022-28-3]
More...

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

OD5I84ZHFV [DBID]
547204_ALDRICH [DBID]
AI3-36021 [DBID]
FEMA No. 2798 [DBID]
UNII:OD5I84ZHFV [DBID]
UNII-OD5I84ZHFV [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1103 (estimated with error: 68) NIST Spectra mainlib_249723, replib_285456, replib_232407
      1162.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 10022283; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1167 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10022283; 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
      1178.4 (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: 10022283; 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
      1366 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 10022283; 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: 195.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.4±3.0 kJ/mol
Flash Point: 48.3±18.0 °C
Index of Refraction: 1.416
Molar Refractivity: 51.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 309.76
ACD/KOC (pH 5.5): 2111.94
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 309.76
ACD/KOC (pH 7.4): 2111.94
Polar Surface Area: 18 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 206.7±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) =  3.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  195.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.648  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  115.3
       log Kow used: 3.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  379.88 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.68E-004  atm-m3/mole
   Group Method:   4.35E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.289E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.17  (KowWin est)
  Log Kaw used:  -1.823  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0783
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0950  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8459  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.4540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2448
 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):  79.2 Pa (0.594 mm Hg)
  Log Koa (Koawin est  ): 4.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.79E-008 
       Octanol/air (Koa) model:  2.42E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.37E-006 
       Mackay model           :  3.03E-006 
       Octanol/air (Koa) model:  1.93E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.7740 E-12 cm3/molecule-sec
      Half-Life =     0.570 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.837 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.2E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.97
      Log Koc:  1.203 

 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 = 1.740 (BCF = 55)
       log Kow used: 3.17 (estimated)

 Volatilization from Water:
    Henry LC:  0.000368 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.448  hours
    Half-Life from Model Lake :      148.3  hours   (6.179 days)

 Removal In Wastewater Treatment:
    Total removal:              20.34  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     6.74  percent
    Total to Air:               13.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2               13.7         1000       
   Water     19.5            360          1000       
   Soil      78.1            720          1000       
   Sediment  0.449           3.24e+003    0          
     Persistence Time: 394 hr




                    

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