ChemSpider 2D Image | cyclohexadienone | C6H6O

cyclohexadienone

  • Molecular FormulaC6H6O
  • Average mass94.111 Da
  • Monoisotopic mass94.041862 Da
  • ChemSpider ID124484

More details:

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

2,4-Cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,4-Cyclohexadien-1-one [ACD/Index Name] [ACD/IUPAC Name]
2,4-Cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,4-Cyclohexadienone
cyclohexadienone
24599-57-3 [RN]
Cyclohexanone [ACD/Index Name] [ACD/IUPAC Name]
MFCD24688208

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

CYH [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 182.4±10.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 57.3±9.8 °C
Index of Refraction: 1.515
Molar Refractivity: 27.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.05
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.43
ACD/KOC (pH 5.5): 44.99
ACD/LogD (pH 7.4): 0.51
ACD/BCF (pH 7.4): 1.43
ACD/KOC (pH 7.4): 44.99
Polar Surface Area: 17 Å2
Polarizability: 10.7±0.5 10-24cm3
Surface Tension: 37.2±3.0 dyne/cm
Molar Volume: 89.5±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  160.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -27.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.19  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.753e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3499.2 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 :   1.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.253E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -3.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.133
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7096
   Biowin2 (Non-Linear Model)     :   0.7719
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9687  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5944
   Biowin6 (MITI Non-Linear Model):   0.7296
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0301
 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):  389 Pa (2.92 mm Hg)
  Log Koa (Koawin est  ): 4.133
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.71E-009 
       Octanol/air (Koa) model:  3.33E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.78E-007 
       Mackay model           :  6.16E-007 
       Octanol/air (Koa) model:  2.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 128.5005 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.999 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 4.47E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  15.15
      Log Koc:  1.180 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      34.01  hours   (1.417 days)
    Half-Life from Model Lake :      452.4  hours   (18.85 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.261           1.45         1000       
   Water     44.9            360          1000       
   Soil      54.7            720          1000       
   Sediment  0.0896          3.24e+003    0          
     Persistence Time: 321 hr

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