ChemSpider 2D Image | 2,2'-(1,6-Dioxo-1,6-hexanediyl)bis(5,5-dimethyl-1,3-cyclohexanedione) | C22H30O6

2,2'-(1,6-Dioxo-1,6-hexanediyl)bis(5,5-dimethyl-1,3-cyclohexanedione)

  • Molecular FormulaC22H30O6
  • Average mass390.470 Da
  • Monoisotopic mass390.204254 Da
  • ChemSpider ID2490497

More details:

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

1,3-Cyclohexanedione, 2,2'-(1,6-dioxo-1,6-hexanediyl)bis[5,5-dimethyl- [ACD/Index Name]
2,2'-(1,6-Dioxo-1,6-hexandiyl)bis(5,5-dimethyl-1,3-cyclohexandion) [German] [ACD/IUPAC Name]
2,2'-(1,6-Dioxo-1,6-hexanediyl)bis(5,5-dimethyl-1,3-cyclohexanedione) [ACD/IUPAC Name]
2,2'-(1,6-Dioxo-1,6-hexanediyl)bis(5,5-diméthyl-1,3-cyclohexanedione) [French] [ACD/IUPAC Name]
1,3-Cyclohexanedione, 2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-1,6-dioxohexyl]-5,5-dimethyl-
2,2'-(1,6-dioxohexane-1,6-diyl)bis(5,5-dimethylcyclohexane-1,3-dione)
2-[6-(4,4-dimethyl-2,6-dioxocyclohexyl)-6-oxohexanoyl]-5,5-dimethylcyclohexane-1,3-dione

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

A2936/0123620 [DBID]
MLS000094980 [DBID]
SMR000030531 [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: 604.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 258.3±26.7 °C
Index of Refraction: 1.496
Molar Refractivity: 100.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.15
ACD/LogD (pH 5.5): -1.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 41.9±3.0 dyne/cm
Molar Volume: 342.7±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) =  5.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  525.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 2.09E-008 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):  0.1393
       log Kow used: 5.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6314e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.643E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.15  (KowWin est)
  Log Kaw used:  -18.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.308
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2348
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7771  (months      )
   Biowin4 (Primary Survey Model) :   2.8442  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6952
   Biowin6 (MITI Non-Linear Model):   0.3857
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7992
 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):  2.79E-006 Pa (2.09E-008 mm Hg)
  Log Koa (Koawin est  ): 23.308
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.08 
       Octanol/air (Koa) model:  4.99E+010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.4365 E-12 cm3/molecule-sec
      Half-Life =     0.651 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.887E+004
      Log Koc:  4.949 

 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 = 3.268 (BCF = 1854)
       log Kow used: 5.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.806E+016  hours   (2.836E+015 days)
    Half-Life from Model Lake : 7.424E+017  hours   (3.093E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              81.93  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.22  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       4e-012          15.6         1000       
   Water     5.55            1.44e+003    1000       
   Soil      71.1            2.88e+003    1000       
   Sediment  23.4            1.3e+004     0          
     Persistence Time: 3.7e+003 hr

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