ChemSpider 2D Image | 1-Methoxypentane | C6H14O

1-Methoxypentane

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID62620

More details:






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

1-Methoxypentan [German] [ACD/IUPAC Name]
1-Methoxypentane [ACD/IUPAC Name]
1-Méthoxypentane [French] [ACD/IUPAC Name]
628-80-8 [RN]
Amyl methyl alcohol
Amyl methyl ether
Methyl amyl alcohol
Methyl pentyl ether
MFCD01366359 [MDL number]
Pentane, 1-methoxy- [ACD/Index Name]
More...

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

BRN 1731334 [DBID]
HSDB 90 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      694 (estimated with error: 68) NIST Spectra mainlib_333809, replib_61394
    • Retention Index (Normal Alkane):

      705 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628808; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
      708 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 628808; Active phase: Squalane; Data type: Normal alkane RI; Authors: Keiko, V.V.; Prokop'ev, B.V.; Kuz'menko, L.P.; Kalinina, N.A.; Modonov, V.B., The use of an additive scheme of calculation of the indices of retention in gas-liquid chromatography communication. 3. Some regularities in the manifestation of the inductive effect, Izv. Akad. Nauk Kaz. SSR Ser. Khim., 12, 1972, 2629-2633, In original 2697-2702.) NIST Spectra nist ri
    • Retention Index (Linear):

      708 (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: 628808; 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
      722.1 (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: 628808; 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
      774 (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: 628808; 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: 99.4±3.0 °C at 760 mmHg
Vapour Pressure: 44.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.0±0.0 kJ/mol
Flash Point: 4.5±5.7 °C
Index of Refraction: 1.388
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.04
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.97
ACD/KOC (pH 5.5): 487.72
ACD/LogD (pH 7.4): 2.41
ACD/BCF (pH 7.4): 39.97
ACD/KOC (pH 7.4): 487.72
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 133.9±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -75.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  45  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  99 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2122
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5527.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-003  atm-m3/mole
   Group Method:   1.90E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.851E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.03  (KowWin est)
  Log Kaw used:  -0.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4600
   Biowin2 (Non-Linear Model)     :   0.4930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2630  (days-weeks  )
   Biowin4 (Primary Survey Model) :   3.9596  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6081
   Biowin6 (MITI Non-Linear Model):   0.7730
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2059
 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):  5.72E+003 Pa (42.9 mm Hg)
  Log Koa (Koawin est  ): 2.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-010 
       Octanol/air (Koa) model:  2.4E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-008 
       Mackay model           :  4.2E-008 
       Octanol/air (Koa) model:  1.92E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5874 E-12 cm3/molecule-sec
      Half-Life =     0.733 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.799 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.95
      Log Koc:  1.175 

 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 = 0.864 (BCF = 7.314)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.0019 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.343  hours
    Half-Life from Model Lake :      99.41  hours   (4.142 days)

 Removal In Wastewater Treatment:
    Total removal:              44.49  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     1.45  percent
    Total to Air:               42.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.8            17.6         1000       
   Water     47.1            208          1000       
   Soil      39.9            416          1000       
   Sediment  0.155           1.87e+003    0          
     Persistence Time: 111 hr




                    

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