ChemSpider 2D Image | 1-Methoxycyclohexene | C7H12O

1-Methoxycyclohexene

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID63449

More details:

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

1-Methoxycyclohexen [German] [ACD/IUPAC Name]
1-Methoxycyclohexene [ACD/IUPAC Name]
1-Méthoxycyclohexène [French] [ACD/IUPAC Name]
931-57-7 [RN]
Cyclohexene, 1-methoxy- [ACD/Index Name]
Ether, 1-cyclohexen-1-yl methyl
1260860-82-9 [RN]
1-Cyclohexen-1-yl methyl ether
1-Methoxy-1-cyclohexene
1-methoxycyclohex-1-ene
More...

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

  • Gas Chromatography

    • Retention Index (Kovats):

      867 (estimated with error: 68) NIST Spectra mainlib_113215, replib_195059

    • Retention Index (Normal Alkane):

      1014 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C(6min)=>2.5C/min=>150C=>90C/min=>250C; CAS no: 931577; Active phase: HP-5; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Jordan, M.J.; Margaria, C.A.; Shaw, P.E.; Goodner, K.L., Volatile components and aroma active compounds in aqueous essence and fresh pink guava fruid puree (Psidium guajava L.) by GC-MS and multidimensional GC/GC-O, J. Agric. Food Chem., 51, 2003, 1421-1426.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 165.3±19.0 °C at 760 mmHg
Vapour Pressure: 2.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.5±3.0 kJ/mol
Flash Point: 44.7±17.2 °C
Index of Refraction: 1.454
Molar Refractivity: 33.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.15
ACD/LogD (pH 5.5): 1.60
ACD/BCF (pH 5.5): 9.66
ACD/KOC (pH 5.5): 176.43
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.66
ACD/KOC (pH 7.4): 176.43
Polar Surface Area: 9 Å2
Polarizability: 13.4±0.5 10-24cm3
Surface Tension: 27.0±5.0 dyne/cm
Molar Volume: 125.0±5.0 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) =  2.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  138.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -45.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1278
       log Kow used: 2.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15845 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 :   1.09E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.759E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.25  (KowWin est)
  Log Kaw used:  -0.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3468
   Biowin2 (Non-Linear Model)     :   0.1178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9426  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6762  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4654
   Biowin6 (MITI Non-Linear Model):   0.5435
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0543
 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):  1.04E+003 Pa (7.81 mm Hg)
  Log Koa (Koawin est  ): 2.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-009 
       Octanol/air (Koa) model:  9.79E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-007 
       Mackay model           :  2.3E-007 
       Octanol/air (Koa) model:  7.84E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.9233 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.079 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    36.968750 E-17 cm3/molecule-sec
      Half-Life =     0.031 Days (at 7E11 mol/cm3)
      Half-Life =     44.639 Min
   Fraction sorbed to airborne particulates (phi): 1.67E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.18
      Log Koc:  1.450 

 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 = 1.034 (BCF = 10.8)
       log Kow used: 2.25 (estimated)

 Volatilization from Water:
    Henry LC:  0.0109 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.138  hours
    Half-Life from Model Lake :      101.2  hours   (4.217 days)

 Removal In Wastewater Treatment:
    Total removal:              81.12  percent
    Total biodegradation:        0.03  percent
    Total sludge adsorption:     1.01  percent
    Total to Air:               80.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.809           0.553        1000       
   Water     79.4            360          1000       
   Soil      19.4            720          1000       
   Sediment  0.381           3.24e+003    0          
     Persistence Time: 78.6 hr

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