ChemSpider 2D Image | 1,4-Cyclohex-2-enedione | C6H6O2

1,4-Cyclohex-2-enedione

  • Molecular FormulaC6H6O2
  • Average mass110.111 Da
  • Monoisotopic mass110.036781 Da
  • ChemSpider ID121908

More details:






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

1,4-Cyclohex-2-enedione
2-Cyclohexen-1,4-dion [German] [ACD/IUPAC Name]
2-Cyclohexene-1,4-dione [ACD/IUPAC Name] [ACD/Index Name]
2-Cyclohexène-1,4-dione [French] [ACD/IUPAC Name]
4505-38-8 [RN]
cyclohex-2-ene-1,4-dione
dihydro-quinone
MFCD01318465
  • Gas Chromatography
    • Retention Index (Kovats):

      1044 (estimated with error: 57) NIST Spectra mainlib_221548
    • Retention Index (Linear):

      1032 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 260 C; End time: 10 min; Start time: 2 min; CAS no: 4505388; Active phase: DB-5; Phase thickness: 1 um; Data type: Linear RI; Authors: Methven L.; Tsoukka M.; Oruna-Concha M.J.; Parker J.K.; Mottram D.S., Influence of sulfur amino acids on the volatile and nonvolatile components of cooked salmon (Salmo salar), J. Agric. Food Chem., 55, 2007, 1427-1436.) NIST Spectra nist ri
      1024 (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(2min) =>4C/min =>220C=>20C/min =>280C; CAS no: 4505388; Active phase: DB-5; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sampaio, T.S.; Nogueira, P.C.L., Volatile components of mangaba fruit (Hancornia speciosa Gomes) at three stages of maturity, Food Chem., 95, 2006, 606-610.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 224.1±20.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 81.1±18.8 °C
Index of Refraction: 1.506
Molar Refractivity: 27.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.86
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.06
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.06
Polar Surface Area: 34 Å2
Polarizability: 10.9±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 92.7±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) =  0.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  215.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.245  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.383e+004
       log Kow used: 0.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13209 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-009  atm-m3/mole
   Group Method:   1.34E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.099E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.46  (KowWin est)
  Log Kaw used:  -6.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7088
   Biowin2 (Non-Linear Model)     :   0.6316
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9109  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6444  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6719
   Biowin6 (MITI Non-Linear Model):   0.8240
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3348
 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):  30.4 Pa (0.228 mm Hg)
  Log Koa (Koawin est  ): 7.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.87E-008 
       Octanol/air (Koa) model:  3.55E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.56E-006 
       Mackay model           :  7.89E-006 
       Octanol/air (Koa) model:  0.000284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.1479 E-12 cm3/molecule-sec
      Half-Life =     0.209 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 5.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.387
      Log Koc:  0.142 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 4.585E+006  hours   (1.91E+005 days)
    Half-Life from Model Lake : 5.002E+007  hours   (2.084E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00309         4.86         1000       
   Water     37.6            360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr




                    

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