ChemSpider 2D Image | 2-Octyloxirane | C10H20O

2-Octyloxirane

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID16099

More details:



Featured data source



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

Decene epoxide
2-Octyloxiran [German] [ACD/IUPAC Name]
2-Octyloxirane [ACD/IUPAC Name]
2-Octyloxirane [French] [ACD/IUPAC Name]
Oxirane, 2-octyl- [ACD/Index Name]
1,2-Decylene Oxide
1,2-DecyleneOxide
1,2-EPOXYDECANE
1,2-EPOXY-DECANE
1-Decene oxide
More...

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

260339_ALDRICH [DBID]
AI3-14198 [DBID]
CCRIS 2615 [DBID]
NCGC00091077-01 [DBID]
NSC 16197 [DBID]
NSC16197 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless mobile liquid with an ether-like odour Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but moisture-sensitive. Combustible. Incompatible with strong acids, strong oxidizingagents, caustics, peroxides. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      26-37 Alfa Aesar L07289
      36/38 Alfa Aesar L07289
      H315-H319 Alfa Aesar L07289
      IRRITANT Alfa Aesar L07289
      P280-P305+P351+P338-P362-P321-P332+P313-P337+P313 Alfa Aesar L07289
      Safety glasses, adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar L07289
      WARNING: Irritates skin and eyes Alfa Aesar L07289
  • Gas Chromatography
    • Retention Index (Kovats):

      1106 (estimated with error: 68) NIST Spectra mainlib_238275, replib_108196, replib_290842
      1207 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 120 C; CAS no: 2404446; Active phase: SE-30; Data type: Kovats RI; Authors: Bierl, B.A.; Beroza, M.; Aldridge, M.H., Effect of functional-group position on retention indices of six classes of compounds on four stationary phases, J. Chromatogr. Sci., 10, 1972, 712-715.) NIST Spectra nist ri
    • Retention Index (Linear):

      1230 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 50C(2min)=>5C/min=>150C=>10C/min=>250C(30min); CAS no: 2404446; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Garcia, D.; Alvarez, A.; Tornos, P.; Fernandez, A.; Saenz, T., Gas chromatographic-mass spectrometry study of the essential oils of Pimenta racemosa var. terebinthina and P. racemosa var. grisea, Z. Naturforsch., 57c, 2002, 449-451.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 212.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 78.3±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 48.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 392.17
ACD/KOC (pH 5.5): 2500.44
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 392.17
ACD/KOC (pH 7.4): 2500.44
Polar Surface Area: 13 Å2
Polarizability: 19.0±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 180.9±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) =  3.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.669  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  39.68
       log Kow used: 3.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59.969 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-003  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.467E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.81  (KowWin est)
  Log Kaw used:  -1.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.134
      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)    :   0.6272
   Biowin6 (MITI Non-Linear Model):   0.7389
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2829
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  81.9 Pa (0.614 mm Hg)
  Log Koa (Koawin est  ): 5.134
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-008 
       Octanol/air (Koa) model:  3.34E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-006 
       Mackay model           :  2.93E-006 
       Octanol/air (Koa) model:  2.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.2926 E-12 cm3/molecule-sec
      Half-Life =     1.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.470 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.13E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  176.8
      Log Koc:  2.247 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  1.232E-001  L/mol-sec
  Ka Half-Life at pH 7:       1.783  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.234 (BCF = 171.2)
       log Kow used: 3.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.00116 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.907  hours
    Half-Life from Model Lake :      125.6  hours   (5.234 days)

 Removal In Wastewater Treatment:
    Total removal:              45.14  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    19.05  percent
    Total to Air:               25.89  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.22            24.9         1000       
   Water     16.5            360          1000       
   Soil      78.9            720          1000       
   Sediment  1.4             3.24e+003    0          
     Persistence Time: 406 hr




                    

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