ChemSpider 2D Image | 1-Methoxyoctane | C9H20O

1-Methoxyoctane

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID63432

More details:






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

1-Methoxyoctan [German] [ACD/IUPAC Name]
1-Methoxyoctane [ACD/IUPAC Name]
1-Méthoxyoctane [French] [ACD/IUPAC Name]
213-201-5 [EINECS]
Methyl octyl ether
n-Octyl methyl ether
Octane, 1-methoxy- [ACD/Index Name]
Octyl methyl ether
929-56-6 [RN]
B-Octylglucoside
More...

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

HSDB 90 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      992 (estimated with error: 68) NIST Spectra mainlib_333932, replib_150998
    • Retention Index (Normal Alkane):

      1016 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 929566; 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
      1024 (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: 5 K/min; Start T: 60 C; End T: 230 C; End time: 4 min; Start time: 2 min; CAS no: 929566; Active phase: PE-5; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Singh, A.K.; Raina, V.K.; Naqvi, A.A.; Patra, N.K.; Kumar, B.; Ram, P.; Khanuja, S.P.S., Essential oil composition and chemoarrays of menthol mint (Mentha arvensis L. f. piperascens Malinvaud ex. Holmes) cultivars, Flavour Fragr. J., 20, 2005, 302-305.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 929566; 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
    • Retention Index (Linear):

      1008 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 280 C; End time: 60 min; Start time: 10 min; CAS no: 929566; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.4 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) NIST Spectra nist ri
      1026.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 929566; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1029.5 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 929566; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tret'yakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2007.) NIST Spectra nist ri
      1132 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 65 C; End T: 250 C; End time: 60 min; Start time: 10 min; CAS no: 929566; Active phase: AT-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Pino, J.A.; Marbot, R.; Vazquez, C., Characterization of volatile in Cosa Rican Guava [Psidium friedrichsthalianum (Berg) Niedenzu] fruit, J. Agric. Food Chem., 50, 2002, 6023-6026.) 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: 173.5±3.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.3±3.0 kJ/mol
Flash Point: 49.3±5.7 °C
Index of Refraction: 1.410
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 493.38
ACD/KOC (pH 5.5): 2947.03
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.38
ACD/KOC (pH 7.4): 2947.03
Polar Surface Area: 9 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 24.9±3.0 dyne/cm
Molar Volume: 183.5±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) =  3.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -38.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  81.64
       log Kow used: 3.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  191.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.27E-003  atm-m3/mole
   Group Method:   5.35E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.975E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.50  (KowWin est)
  Log Kaw used:  -0.591  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.091
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4399
   Biowin2 (Non-Linear Model)     :   0.3485
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1700  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8989  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6312
   Biowin6 (MITI Non-Linear Model):   0.7857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2839
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  313 Pa (2.35 mm Hg)
  Log Koa (Koawin est  ): 4.091
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.57E-009 
       Octanol/air (Koa) model:  3.03E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.46E-007 
       Mackay model           :  7.66E-007 
       Octanol/air (Koa) model:  2.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.8266 E-12 cm3/molecule-sec
      Half-Life =     0.568 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.818 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.56E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  93.8
      Log Koc:  1.972 

 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 = 1.999 (BCF = 99.68)
       log Kow used: 3.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.00535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.357  hours
    Half-Life from Model Lake :      115.5  hours   (4.813 days)

 Removal In Wastewater Treatment:
    Total removal:              70.29  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     8.89  percent
    Total to Air:               61.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.7             13.6         1000       
   Water     22.8            360          1000       
   Soil      72.5            720          1000       
   Sediment  1.01            3.24e+003    0          
     Persistence Time: 276 hr




                    

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