ChemSpider 2D Image | 2-Ethoxybutane | C6H14O

2-Ethoxybutane

  • Molecular FormulaC6H14O
  • Average mass102.175 Da
  • Monoisotopic mass102.104462 Da
  • ChemSpider ID16628

More details:






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

220-234-9 [EINECS]
2679-87-0 [RN]
2-Ethoxybutan [German] [ACD/IUPAC Name]
2-Ethoxybutane [ACD/IUPAC Name]
2-Éthoxybutane [French] [ACD/IUPAC Name]
butan-2-yl ethyl ether
Butane, 2-ethoxy- [ACD/Index Name]
Ether, sec-butyl ethyl
Methyl-2-ethoxypropane
MFCD00053773 [MDL number]
More...

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

9NHX6V19XI [DBID]
UNII:9NHX6V19XI [DBID]
BRN 1731313 [DBID]
FEMA 3131 [DBID]
FEMA No. 3131 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      629 (estimated with error: 68) NIST Spectra mainlib_1185, replib_61445
    • Retention Index (Normal Alkane):

      648 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 2679870; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Chupalov, A.A.; Herzschuh, R., Correlation of the Increments of Gas Chromatographic Retention Indices with the Differences of Innermolecular Energies of Reagents and Products of Chemical Reactions, Zh. Org. Khim. (Rus.), 32(11), 1996, 1685-1691, In original 1685-1691.) NIST Spectra nist ri
      622 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2679870; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zhao, Y.; Li, J.; Xu, Y.; Duan, H.; Fan, W.; Zhao, G., EXtraction, preparation and identification of volatile compounds in Changyu XO brandy, Chinese J. Chromatogr., 26(2), 2008, 212-222.) NIST Spectra nist ri
      734 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 2679870; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) 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: 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): 1.92
ACD/BCF (pH 5.5): 17.08
ACD/KOC (pH 5.5): 265.35
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 17.08
ACD/KOC (pH 7.4): 265.35
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):  92.8  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  81 deg C

 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:   3.01E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.088E-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):  1.2E+004 Pa (89.9 mm Hg)
  Log Koa (Koawin est  ): 2.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-010 
       Octanol/air (Koa) model:  2.04E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.04E-009 
       Mackay model           :  2E-008 
       Octanol/air (Koa) model:  1.63E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2126 E-12 cm3/molecule-sec
      Half-Life =     0.482 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.778 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.45E-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:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.228  hours
    Half-Life from Model Lake :      98.16  hours   (4.09 days)

 Removal In Wastewater Treatment:
    Total removal:              55.20  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.22  percent
    Total to Air:               53.93  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       10.5            11.6         1000       
   Water     61.3            360          1000       
   Soil      28              720          1000       
   Sediment  0.207           3.24e+003    0          
     Persistence Time: 106 hr




                    

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