ChemSpider 2D Image | 2,2',2''-(1,1,3-Propanetriyl)tris(5,5-dimethyl-1,3-cyclohexanedione) | C27H38O6

2,2',2''-(1,1,3-Propanetriyl)tris(5,5-dimethyl-1,3-cyclohexanedione)

  • Molecular FormulaC27H38O6
  • Average mass458.587 Da
  • Monoisotopic mass458.266846 Da
  • ChemSpider ID2977886

More details:

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

1,3-Cyclohexanedione, 2,2',2''-(3-propyl-1-ylidene)tris[5,5-dimethyl- [ACD/Index Name]
2,2',2''-(1,1,3-Propanetriyl)tris(5,5-dimethyl-1,3-cyclohexanedione) [ACD/IUPAC Name]
2,2',2''-(1,1,3-Propanetriyl)tris(5,5-diméthyl-1,3-cyclohexanedione) [French] [ACD/IUPAC Name]
2,2',2''-(1,1,3-Propantriyl)tris(5,5-dimethyl-1,3-cyclohexandion) [German] [ACD/IUPAC Name]
2,2',2''-propane-1,1,3-triyltris(5,5-dimethylcyclohexane-1,3-dione)
2-[3,3-bis(4,4-dimethyl-2,6-dioxocyclohexyl)propyl]-5,5-dimethylcyclohexane-1,3-dione
573949-40-3 [RN]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 628.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.0±3.0 kJ/mol
    Flash Point: 264.3±26.7 °C
    Index of Refraction: 1.499
    Molar Refractivity: 121.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.42
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 3.00
    ACD/KOC (pH 5.5): 36.92
    ACD/LogD (pH 7.4): -1.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 38.9±3.0 dyne/cm
    Molar Volume: 414.3±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.46E-012  (Modified Grain method)
    Subcooled liquid VP: 4.77E-010 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):  0.2285
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2617.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -17.898  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.298
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0184
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4145  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5924  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4634
   Biowin6 (MITI Non-Linear Model):   0.0685
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.7110
 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):  6.36E-008 Pa (4.77E-010 mm Hg)
  Log Koa (Koawin est  ): 22.298
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  47.2 
       Octanol/air (Koa) model:  4.88E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.3876 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.450 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.298E+006
      Log Koc:  6.113 

 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 = 2.690 (BCF = 490)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.058E+016  hours   (1.691E+015 days)
    Half-Life from Model Lake : 4.427E+017  hours   (1.844E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       1.61e-010       4.9          1000       
   Water     3.68            4.32e+003    1000       
   Soil      91.9            8.64e+003    1000       
   Sediment  4.38            3.89e+004    0          
     Persistence Time: 8.47e+003 hr

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