ChemSpider 2D Image | 4,4-Dimethyl-2,5-cyclohexadien-1-one | C8H10O

4,4-Dimethyl-2,5-cyclohexadien-1-one

  • Molecular FormulaC8H10O
  • Average mass122.164 Da
  • Monoisotopic mass122.073166 Da
  • ChemSpider ID483656

More details:

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

2,5-Cyclohexadien-1-one, 4,4-dimethyl- [ACD/Index Name]
4,4-Dimethyl-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
4,4-Dimethyl-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
4,4-Diméthyl-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
4,4-Dimethylcyclohexa-2,5-dien-1-one
1073-14-9 [RN]
4,4-Dimethylcyclohexadienone
MFCD00182444

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

Density: 1.0±0.1 g/cm3
Boiling Point: 182.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 61.6±19.5 °C
Index of Refraction: 1.480
Molar Refractivity: 36.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.90
ACD/KOC (pH 5.5): 108.51
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.90
ACD/KOC (pH 7.4): 108.51
Polar Surface Area: 17 Å2
Polarizability: 14.4±0.5 10-24cm3
Surface Tension: 29.2±3.0 dyne/cm
Molar Volume: 128.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2564
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  586.43 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 :   1.98E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.395E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -3.092  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5123
   Biowin2 (Non-Linear Model)     :   0.2886
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6946  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5596
   Biowin6 (MITI Non-Linear Model):   0.5949
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3433
 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):  124 Pa (0.931 mm Hg)
  Log Koa (Koawin est  ): 4.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-008 
       Octanol/air (Koa) model:  2.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.73E-007 
       Mackay model           :  1.93E-006 
       Octanol/air (Koa) model:  1.76E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8946 E-12 cm3/molecule-sec
      Half-Life =     0.467 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.606 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.350000 E-17 cm3/molecule-sec
      Half-Life =     3.274 Days (at 7E11 mol/cm3)
      Half-Life =     78.583 Hrs
   Fraction sorbed to airborne particulates (phi): 1.4E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.01
      Log Koc:  1.556 

 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 = 0.729 (BCF = 5.356)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.98E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      33.81  hours   (1.409 days)
    Half-Life from Model Lake :      461.5  hours   (19.23 days)

 Removal In Wastewater Treatment:
    Total removal:               3.20  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  percent
    Total to Air:                1.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.791           9.81         1000       
   Water     33.8            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 672 hr

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