ChemSpider 2D Image | 2-Ethoxypentane | C7H16O

2-Ethoxypentane

  • Molecular FormulaC7H16O
  • Average mass116.201 Da
  • Monoisotopic mass116.120117 Da
  • ChemSpider ID92757

More details:






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

1817-89-6 [RN]
2-Ethoxypentan [German] [ACD/IUPAC Name]
2-Ethoxypentane [ACD/IUPAC Name]
2-Éthoxypentane [French] [ACD/IUPAC Name]
Ethyl 1-Methylbutyl Ether
Ethyl pentan-2-yl ether
Pentane, 2-ethoxy- [ACD/Index Name]
ethyl1-methylbutylether
MFCD00043661
Pentane,2-ethoxy-
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  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      729 (estimated with error: 68) NIST Spectra mainlib_135175
    • Retention Index (Normal Alkane):

      721 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1817896; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Influence of the Variations of Dynamics Molecular Parameterts on the Additivity of Chromatigraphic Retention Indices of Products of Organic Reactions Relative to Initial Reagents, Dokl. Akad. Nauk (Rus.), 353(5), 1997, 625-627, In original 625-627.) NIST Spectra nist ri
      772 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1817896; 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

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 109.0±8.0 °C at 760 mmHg
Vapour Pressure: 29.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.3±3.0 kJ/mol
Flash Point: 9.0±10.2 °C
Index of Refraction: 1.395
Molar Refractivity: 36.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.39
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.61
ACD/KOC (pH 5.5): 501.95
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.61
ACD/KOC (pH 7.4): 501.95
Polar Surface Area: 9 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 22.3±3.0 dyne/cm
Molar Volume: 150.8±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) =  2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  106.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  32.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  839.1
       log Kow used: 2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3059.5 mg/L

 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:   4.25E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.995E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (KowWin est)
  Log Kaw used:  -0.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.288
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3449
   Biowin2 (Non-Linear Model)     :   0.1120
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9337  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6703  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4667
   Biowin6 (MITI Non-Linear Model):   0.5771
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2522
 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):  4.15E+003 Pa (31.1 mm Hg)
  Log Koa (Koawin est  ): 3.288
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.23E-010 
       Octanol/air (Koa) model:  4.76E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.61E-008 
       Mackay model           :  5.79E-008 
       Octanol/air (Koa) model:  3.81E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6257 E-12 cm3/molecule-sec
      Half-Life =     0.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.433 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.2E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.21
      Log Koc:  1.384 

 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 = 1.186 (BCF = 15.34)
       log Kow used: 2.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.00425 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.249  hours
    Half-Life from Model Lake :        104  hours   (4.334 days)

 Removal In Wastewater Treatment:
    Total removal:              63.30  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.64  percent
    Total to Air:               61.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       8.3             10.9         1000       
   Water     51.1            360          1000       
   Soil      40.3            720          1000       
   Sediment  0.329           3.24e+003    0          
     Persistence Time: 125 hr




                    

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