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ChemSpider 2D Image | 2-Methoxypentane | C6H14O

2-Methoxypentane

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID455597

More details:

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

2-Methoxypentan [German] [ACD/IUPAC Name]
2-Methoxypentane [ACD/IUPAC Name]
2-Méthoxypentane [French] [ACD/IUPAC Name]
6795-88-6 [RN]
Ether, methyl 1-methylbutyl
Pentane, 2-methoxy- [ACD/Index Name]
Methyl 1-methylbutyl ether
MFCD07780263
Pentane,2-methoxy-

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

  • Gas Chromatography

    • Retention Index (Kovats):

      629 (estimated with error: 68) NIST Spectra mainlib_333822, replib_62565

    • Retention Index (Linear):

      691.1 (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: 6795886; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 83.8±8.0 °C at 760 mmHg
Vapour Pressure: 82.9±0.1 mmHg at 25°C
Enthalpy of Vaporization: 31.1±3.0 kJ/mol
Flash Point: -5.7±10.2 °C
Index of Refraction: 1.386
Molar Refractivity: 31.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 15.01
ACD/KOC (pH 5.5): 241.95
ACD/LogD (pH 7.4): 1.85
ACD/BCF (pH 7.4): 15.01
ACD/KOC (pH 7.4): 241.95
Polar Surface Area: 9 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 21.1±3.0 dyne/cm
Molar Volume: 134.3±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  82.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -87.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  87.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2452
       log Kow used: 1.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9264 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:   3.15E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.820E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -0.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3515
   Biowin2 (Non-Linear Model)     :   0.1334
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9647  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6906  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4590
   Biowin6 (MITI Non-Linear Model):   0.5711
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2262
 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):  1.13E+004 Pa (85 mm Hg)
  Log Koa (Koawin est  ): 2.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.65E-010 
       Octanol/air (Koa) model:  2.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.56E-009 
       Mackay model           :  2.12E-008 
       Octanol/air (Koa) model:  1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.2818 E-12 cm3/molecule-sec
      Half-Life =     0.585 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.54E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.13
      Log Koc:  1.118 

 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 = 0.808 (BCF = 6.421)
       log Kow used: 1.96 (estimated)

 Volatilization from Water:
    Henry LC:  0.00315 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.219  hours
    Half-Life from Model Lake :      98.06  hours   (4.086 days)

 Removal In Wastewater Treatment:
    Total removal:              56.26  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.20  percent
    Total to Air:               55.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       12.4            14           1000       
   Water     60.7            360          1000       
   Soil      26.7            720          1000       
   Sediment  0.205           3.24e+003    0          
     Persistence Time: 107 hr

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