ChemSpider 2D Image | 2-Ethoxy-2-methylbutane | C7H16O


  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID12939

More details:

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

2-Ethoxy-2-methylbutan [German] [ACD/IUPAC Name]
2-Ethoxy-2-methylbutane [ACD/IUPAC Name]
2-Éthoxy-2-méthylbutane [French] [ACD/IUPAC Name]
2X1&1&O2 [WLN]
919-94-8 [RN]
Butane, 2-ethoxy-2-methyl- [ACD/Index Name]
Ether, ethyl tert-pentyl
Ethyl 2-methylbutan-2-yl ether
Ethyl tert-pentyl ether
tert-Amyl ethyl ether

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

BRN 1731673 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      708 (estimated with error: 68) NIST Spectra mainlib_68034
    • Retention Index (Normal Alkane):

      721 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 919948; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., New Application of the Retention Index Concept in Gas and High Performance Liquid Chromatography, Fresenius' J. Anal. Chem., 365, 1999, 305-309, In original 305-309.) NIST Spectra nist ri
      730 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C(10min)=>5C/min=>200C=>20C/min=>250C(5min); CAS no: 919948; Active phase: HP-5; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Garcia-Estaban, M.; Ansorena, D.; Astiasaran, I.; Martin, D.; Ruiz, J., Comparison of simultaneous distillation extraction (SDE) and solid-phase microextraction (SPME) for the analysis of volatile compounds in dry-cured ham, J. Sci. Food Agric., 84, 2004, 1364-1370.) NIST Spectra nist ri
      726 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; CAS no: 919948; Active phase: DB-5; Carrier gas: Nitrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Verevkin, S.P.; Krasnykh, E.L.; Vasiltsova, T.V.; Heintz, A., Determination of Ambient Temperature Vapor Pressures and Vaporization Enthalpies of Branched Ethers, J. Chem. Eng. Data, 48, 2003, 591-599.) 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: 102.2±8.0 °C at 760 mmHg
Vapour Pressure: 39.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: 5.0±10.2 °C
Index of Refraction: 1.396
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.21
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.43
ACD/KOC (pH 5.5): 382.17
ACD/LogD (pH 7.4): 2.22
ACD/BCF (pH 7.4): 28.43
ACD/KOC (pH 7.4): 382.17
Polar Surface Area: 9 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 21.9±3.0 dyne/cm
Molar Volume: 150.5±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) =  2.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  97.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -68.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  39.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  102 deg C
    VP  (exp database):  5.00E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  903.5
       log Kow used: 2.41 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  400 mg/L (20 deg C)
        Exper. Ref:  EVANS,TW & EDLUND,KR (1936)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4493.3 mg/L
    Wat Sol (Exper. database match) =  400.00
       Exper. Ref:  EVANS,TW & EDLUND,KR (1936)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.55E-003  atm-m3/mole
   Group Method:   2.74E-003  atm-m3/mole
   Exper Database: 1.91E-02  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.736E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.41  (KowWin est)
  Log Kaw used:  -0.107  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.517
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1609
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5169  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5360
   Biowin6 (MITI Non-Linear Model):   0.5986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0217
 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):  6.67E+003 Pa (50 mm Hg)
  Log Koa (Koawin est  ): 2.517
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.5E-010 
       Octanol/air (Koa) model:  8.07E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.63E-008 
       Mackay model           :  3.6E-008 
       Octanol/air (Koa) model:  6.46E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5617 E-12 cm3/molecule-sec
      Half-Life =     1.013 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.153 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.61E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.26
      Log Koc:  1.285 

 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 = 1.157 (BCF = 14.35)
       log Kow used: 2.41 (estimated)

 Volatilization from Water:
    Henry LC:  0.0191 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      1.133  hours
    Half-Life from Model Lake :      102.8  hours   (4.281 days)

 Removal In Wastewater Treatment:
    Total removal:              88.21  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.08  percent
    Total to Air:               87.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       19.4            24.3         1000       
   Water     69.1            900          1000       
   Soil      11              1.8e+003     1000       
   Sediment  0.483           8.1e+003     0          
     Persistence Time: 114 hr


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