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ChemSpider 2D Image | 2,4,4,6-Tetramethyl-2,5-cyclohexadien-1-one | C10H14O

2,4,4,6-Tetramethyl-2,5-cyclohexadien-1-one

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID15201429

More details:





Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

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Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2,4,4,6-Tetramethyl-2,5-cyclohexadien-1-on [German] [ACD/IUPAC Name]
2,4,4,6-Tetramethyl-2,5-cyclohexadien-1-one [ACD/IUPAC Name]
2,4,4,6-Tétraméthyl-2,5-cyclohexadién-1-one [French] [ACD/IUPAC Name]
2,5-Cyclohexadien-1-one, 2,4,4,6-tetramethyl- [ACD/Index Name]
2,4,4,6-Tetramethylcyclohexa-2,5-dien-1-one
53950-85-9 [RN]
MFCD24690844

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

Density: 0.9±0.0 g/cm3
Boiling Point: 215.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.0 mmHg at 25°C
Enthalpy of Vaporization: 45.1±0.0 kJ/mol
Flash Point: 79.1±0.0 °C
Index of Refraction: 1.470
Molar Refractivity: 45.7±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.69
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 64.77
ACD/KOC (pH 5.5): 688.96
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 64.77
ACD/KOC (pH 7.4): 688.96
Polar Surface Area: 17 Å2
Polarizability: 18.1±0.0 10-24cm3
Surface Tension: 26.0±0.0 dyne/cm
Molar Volume: 163.9±0.0 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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.137  (Modified Grain method)
    Subcooled liquid VP: 0.17 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  228.9
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  164.23 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 :   4.86E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.183E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -2.702  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4989
   Biowin2 (Non-Linear Model)     :   0.2141
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.3908
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3554
 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):  22.7 Pa (0.17 mm Hg)
  Log Koa (Koawin est  ): 5.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-007 
       Octanol/air (Koa) model:  1.1E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.78E-006 
       Mackay model           :  1.06E-005 
       Octanol/air (Koa) model:  8.81E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.4366 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.089 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 7.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.42
      Log Koc:  1.993 

 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 = 1.572 (BCF = 37.3)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  4.86E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.02  hours
    Half-Life from Model Lake :      277.5  hours   (11.56 days)

 Removal In Wastewater Treatment:
    Total removal:               7.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  percent
    Total to Air:                2.45  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           3.11         1000       
   Water     17.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.358           8.1e+003     0          
     Persistence Time: 925 hr




                    

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