ChemSpider 2D Image | 6-Methylene-2,4-cyclohexadien-1-one | C7H6O

6-Methylene-2,4-cyclohexadien-1-one

  • Molecular FormulaC7H6O
  • Average mass106.122 Da
  • Monoisotopic mass106.041862 Da
  • ChemSpider ID10757134

More details:






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

2,4-Cyclohexadien-1-one, 6-methylene- [ACD/Index Name]
6-Methylen-2,4-cyclohexadien-1-on [German] [ACD/IUPAC Name]
6-Methylene-2,4-cyclohexadien-1-one [ACD/IUPAC Name]
6-Méthylène-2,4-cyclohexadién-1-one [French] [ACD/IUPAC Name]
6-methylidenecyclohexa-2,4-dien-1-one
o-quinomethane
o-quinone methide

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

Density: 1.0±0.1 g/cm3
Boiling Point: 207.5±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.4±3.0 kJ/mol
Flash Point: 78.9±13.1 °C
Index of Refraction: 1.523
Molar Refractivity: 31.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.75
ACD/KOC (pH 5.5): 121.67
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.75
ACD/KOC (pH 7.4): 121.67
Polar Surface Area: 17 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 104.4±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) =  2.06
    Log Kow (Exper. database match) =  1.95
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.25  (Modified Grain method)
    MP  (exp database):  29.8 deg C
    BP  (exp database):  191 deg C
    VP  (exp database):  1.70E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 0.19 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9066
       log Kow used: 1.95 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.59e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15717 mg/L
    Wat Sol (Exper. database match) =  25900.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.19E-007  atm-m3/mole
   Group Method:   7.05E-007  atm-m3/mole
   Exper Database: 1.20E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.924E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.95  (exp database)
  Log Kaw used:  -4.309  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8665
   Biowin2 (Non-Linear Model)     :   0.9507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9417  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5290
   Biowin6 (MITI Non-Linear Model):   0.6637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1633
 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):  25.3 Pa (0.19 mm Hg)
  Log Koa (Koawin est  ): 6.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.18E-007 
       Octanol/air (Koa) model:  4.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.28E-006 
       Mackay model           :  9.47E-006 
       Octanol/air (Koa) model:  3.57E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.1305 E-12 cm3/molecule-sec
      Half-Life =     0.260 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.121 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.88E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  443.1
      Log Koc:  2.646 

 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 = 0.802 (BCF = 6.331)
       log Kow used: 1.95 (expkow database)

 Volatilization from Water:
    Henry LC:  1.2E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      508.4  hours   (21.18 days)
    Half-Life from Model Lake :       5634  hours   (234.7 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.11  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.66            6.08         1000       
   Water     32.3            360          1000       
   Soil      66.9            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 415 hr




                    

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