ChemSpider 2D Image | Cyclohexene oxide | C6H10O

Cyclohexene oxide

  • Molecular FormulaC6H10O
  • Average mass98.143 Da
  • Monoisotopic mass98.073166 Da
  • ChemSpider ID8890

More details:






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

1,2-Cyclohexene oxide
1,2-Epoxycyclohexane
206-007-7 [EINECS]
286-20-4 [RN]
7-Oxabicyclo[4.1.0]heptan [German] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane [ACD/Index Name] [ACD/IUPAC Name]
7-Oxabicyclo[4.1.0]heptane [French] [ACD/Index Name] [ACD/IUPAC Name]
Cyclohexene epoxide
Cyclohexene oxide [Wiki]
MFCD00005162 [MDL number]
More...

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

29260_FLUKA [DBID]
AI3-22170 [DBID]
C102504_ALDRICH [DBID]
CCRIS 1227 [DBID]
HSDB 5422 [DBID]
NCGC00090763-01 [DBID]
NSC 128074 [DBID]
NSC128074 [DBID]
NSC5218 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Flammable. Readily forms explosive mixtures with air. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      10-20/21/22-34 Alfa Aesar A13185
      8 Alfa Aesar A13185
      9-26-36/37/39-45-60 Alfa Aesar A13185
      Corrosive/Flammable/Harmful SynQuest 2209-1-03
      Danger Alfa Aesar A13185
      DANGER: CORROSIVE, FLAMMABLE, burns skin and eyes Alfa Aesar A13185
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A13185
      H311-H314-H226-H302-H332 Alfa Aesar A13185
      P210-P303+P361+P353-P305+P351+P338-P361-P405-P501a Alfa Aesar A13185
      Safety glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      731 (estimated with error: 68) NIST Spectra mainlib_228303, replib_151440, replib_113140
    • Retention Index (Linear):

      1158 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 286204; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Yung, I.K.S.; Kim, J.-S., Comparison of volatile components in dried scallops (Chlamys farreri and Patinopecten yessoensis) prepared by boiling and steaming methods, J. Agric. Food Chem., 49, 2001, 192-202., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 195 C; End time: 90 min; Start time: 5 min; CAS no: 286204; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.-Y.; Yung, I.K.S.; Ma, W.C.J.; Kim, J.-S., Analysis of volatile components in frozen and dried scallops (Patinopecten yessoensis) by gas chromatography/mass spectrometry, Food Res. Int., 35, 2002, 43-53.) NIST Spectra nist ri
      1152 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 195 C; End time: 40 min; Start time: 5 min; CAS no: 286204; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Chung, H.Y.; Cadwallader, K.R., Volatile components in blue crab (Callinectes sapidus) meat and processing by-product, J. Food Sci., 58(6), 1993, 1203-1207.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 130.3±8.0 °C at 760 mmHg
Vapour Pressure: 12.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.3±3.0 kJ/mol
Flash Point: 27.2±0.0 °C
Index of Refraction: 1.480
Molar Refractivity: 27.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 5.87
ACD/KOC (pH 5.5): 123.61
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 5.87
ACD/KOC (pH 7.4): 123.61
Polar Surface Area: 13 Å2
Polarizability: 10.8±0.5 10-24cm3
Surface Tension: 34.7±3.0 dyne/cm
Molar Volume: 96.3±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) =  1.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  112.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -52.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  11.5  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  <-10 deg C
    BP  (exp database):  131.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4530
       log Kow used: 1.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13655 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.65E-004  atm-m3/mole
   Group Method:   6.58E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.279E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.66  (KowWin est)
  Log Kaw used:  -2.171  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.831
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3535
   Biowin2 (Non-Linear Model)     :   0.1401
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9736  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6964  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5254
   Biowin6 (MITI Non-Linear Model):   0.5677
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1777
 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):  1.43E+003 Pa (10.7 mm Hg)
  Log Koa (Koawin est  ): 3.831
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-009 
       Octanol/air (Koa) model:  1.66E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.6E-008 
       Mackay model           :  1.68E-007 
       Octanol/air (Koa) model:  1.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.3683 E-12 cm3/molecule-sec
      Half-Life =     1.680 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.155 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.22E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.93
      Log Koc:  1.202 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  2.139E+000  L/mol-sec
  Ka Half-Life at pH 7:      37.499  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.578 (BCF = 3.783)
       log Kow used: 1.66 (estimated)

 Volatilization from Water:
    Henry LC:  0.000165 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.526  hours
    Half-Life from Model Lake :      132.4  hours   (5.519 days)

 Removal In Wastewater Treatment:
    Total removal:               9.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                7.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.8             40.3         1000       
   Water     36.9            360          1000       
   Soil      55.2            720          1000       
   Sediment  0.0965          3.24e+003    0          
     Persistence Time: 268 hr




                    

Click to predict properties on the Chemicalize site






Advertisement