ChemSpider 2D Image | 2-Ethylhexyl Vinyl Ether | C10H20O

2-Ethylhexyl Vinyl Ether

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID54965

More details:






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

203-111-4 [EINECS]
2-Ethylhexyl Vinyl Ether
3-[(ethenyloxy)methyl]heptane
3-[(Vinyloxy)methyl]heptan [German] [ACD/IUPAC Name]
3-[(Vinyloxy)methyl]heptane [ACD/IUPAC Name]
3-[(Vinyloxy)méthyl]heptane [French] [ACD/IUPAC Name]
ethenyl 2-ethylhexyl ether
Heptane, 3-[(ethenyloxy)methyl]- [ACD/Index Name]
(2-Ethyl-1-hexyl) vinyl ether
1-[(2-Ethylhexyl)oxy]ethylene
More...

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

409944_ALDRICH [DBID]
AI3-25059 [DBID]
BRN 1750721 [DBID]
MFCD00053800 [DBID]
NSC 24170 [DBID]
NSC24170 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1017 (estimated with error: 68) NIST Spectra mainlib_232389, replib_5308
      1036 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 3 m; Column type: Packed; Start T: 120 C; CAS no: 103446; Active phase: SE-30; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
      1011 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 120 C; CAS no: 103446; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1026 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 160 C; CAS no: 103446; Active phase: Apiezon L; Substrate: Celite 545; Data type: Kovats RI; Authors: Bogoslovsky, Yu.N.; Anvaer, B.I.; Vigdergauz, M.S., Chromatographic constants in gas chromatography (in Russian), Standards Publ. House, Moscow, 1978, 192.) NIST Spectra nist ri
      1179 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Start T: 120 C; CAS no: 103446; Active phase: Carbowax 20M; Carrier gas: N2; Substrate: Supelcoport; Data type: Kovats RI; Authors: Garcia-Raso, A.; Martinez-Castro, I.; Paez, M.I.; Sanz, J.; Garcia-Raso, J.; Saura-Calixto, F., Gas Chromatographic Behaviour of Carbohydrate Trimethylsilyl Ethers. I. Aldopentoses, J. Chromatogr., 398, 1987, 9-20.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1038 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103446; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1165 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 103446; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) 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: 185.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 18.6±10.8 °C
Index of Refraction: 1.423
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.04
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 662.18
ACD/KOC (pH 5.5): 3637.96
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 662.18
ACD/KOC (pH 7.4): 3637.96
Polar Surface Area: 9 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 195.4±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -100 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  41.6
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  104.24 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.17E-002  atm-m3/mole
   Group Method:   5.35E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.292E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  0.232  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4342
   Biowin2 (Non-Linear Model)     :   0.3109
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1435  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8816  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.5198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1545
 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):  229 Pa (1.72 mm Hg)
  Log Koa (Koawin est  ): 3.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-008 
       Octanol/air (Koa) model:  8.87E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-007 
       Mackay model           :  1.05E-006 
       Octanol/air (Koa) model:  7.1E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.9287 E-12 cm3/molecule-sec
      Half-Life =     0.188 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.255 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 7.6E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  159.1
      Log Koc:  2.202 

 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 = 2.215 (BCF = 164.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.0535 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.289  hours
    Half-Life from Model Lake :      118.9  hours   (4.954 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.83  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    12.42  percent
    Total to Air:               83.35  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.79            3.94         1000       
   Water     42.6            360          1000       
   Soil      51.1            720          1000       
   Sediment  3.46            3.24e+003    0          
     Persistence Time: 144 hr




                    

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