ChemSpider 2D Image | 5,5-Dimethyl-2,4-hexanedione | C8H14O2

5,5-Dimethyl-2,4-hexanedione

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID73757

More details:






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

2,4-Hexanedione, 5,5-dimethyl- [ACD/Index Name]
5,5-Dimethyl-2,4-hexandion [German] [ACD/IUPAC Name]
5,5-Dimethyl-2,4-hexanedione [ACD/IUPAC Name]
5,5-Diméthyl-2,4-hexanedione [French] [ACD/IUPAC Name]
5,5-dimethylhexane-2,4-dione
2,2-DIMETHYL-3,5-HEXANEDIONE
2,2-Dimethylhexane-3,5-dione
230-760-0 [EINECS]
5,5-Dimethyl-hexan-2,4-dione
5,5-DIMETHYLHEXAN-2,4-DIONE
More...

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

AI3-19023 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 190.8±13.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.7±3.0 kJ/mol
Flash Point: 66.7±16.8 °C
Index of Refraction: 1.419
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.82
ACD/KOC (pH 5.5): 203.95
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.79
ACD/KOC (pH 7.4): 203.41
Polar Surface Area: 34 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 27.8±3.0 dyne/cm
Molar Volume: 154.9±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) =  1.41
    Log Kow (Exper. database match) =  1.67
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3073
       log Kow used: 1.67 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3062e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.80E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.758E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.67  (exp database)
  Log Kaw used:  -5.496  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.166
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5096
   Biowin2 (Non-Linear Model)     :   0.1625
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6278  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4447  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6433
   Biowin6 (MITI Non-Linear Model):   0.7298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5742
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 7.166
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  3.6E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  0.000288 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2186 E-12 cm3/molecule-sec
      Half-Life =     4.821 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    57.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.718
      Log Koc:  0.434 

 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 = 0.586 (BCF = 3.854)
       log Kow used: 1.67 (expkow database)

 Volatilization from Water:
    Henry LC:  7.8E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8952  hours   (373 days)
    Half-Life from Model Lake : 9.776E+004  hours   (4073 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.679           116          1000       
   Water     31.4            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 1.08e+003 hr




                    

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