ChemSpider 2D Image | 4-(2,2-Dimethylpropanoyl)-2,2,6,6-tetramethyl-3,5-heptanedione | C16H28O3

4-(2,2-Dimethylpropanoyl)-2,2,6,6-tetramethyl-3,5-heptanedione

  • Molecular FormulaC16H28O3
  • Average mass268.392 Da
  • Monoisotopic mass268.203857 Da
  • ChemSpider ID344833

More details:

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

3,5-Heptanedione, 4-(2,2-dimethyl-1-oxopropyl)-2,2,6,6-tetramethyl- [ACD/Index Name]
4-(2,2-Dimethylpropanoyl)-2,2,6,6-tetramethyl-3,5-heptandion [German] [ACD/IUPAC Name]
4-(2,2-Dimethylpropanoyl)-2,2,6,6-tetramethyl-3,5-heptanedione [ACD/IUPAC Name]
4-(2,2-Diméthylpropanoyl)-2,2,6,6-tétraméthyl-3,5-heptanedione [French] [ACD/IUPAC Name]

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

AIDS149627 [DBID]
AIDS-149627 [DBID]
NCI60_030424 [DBID]
NSC684732 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 335.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.9±3.0 kJ/mol
Flash Point: 136.7±17.5 °C
Index of Refraction: 1.448
Molar Refractivity: 76.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.28
ACD/LogD (pH 5.5): 4.63
ACD/BCF (pH 5.5): 1916.59
ACD/KOC (pH 5.5): 7689.87
ACD/LogD (pH 7.4): 4.00
ACD/BCF (pH 7.4): 449.01
ACD/KOC (pH 7.4): 1801.53
Polar Surface Area: 51 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 284.5±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) =  5.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  311.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  91.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000466  (Modified Grain method)
    Subcooled liquid VP: 0.00205 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):  0.8343
       log Kow used: 5.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4965.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.87E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.973E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.09  (KowWin est)
  Log Kaw used:  -7.931  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0885
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9022  (months      )
   Biowin4 (Primary Survey Model) :   2.9335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4227
   Biowin6 (MITI Non-Linear Model):   0.1899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2243
 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):  0.273 Pa (0.00205 mm Hg)
  Log Koa (Koawin est  ): 13.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  2.58 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000396 
       Mackay model           :  0.000877 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5920 E-12 cm3/molecule-sec
      Half-Life =     1.913 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.953 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000637 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.6
      Log Koc:  2.434 

 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 = 3.222 (BCF = 1666)
       log Kow used: 5.09 (estimated)

 Volatilization from Water:
    Henry LC:  2.87E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.342E+006  hours   (1.393E+005 days)
    Half-Life from Model Lake : 3.646E+007  hours   (1.519E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              80.36  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    79.67  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       0.00108         45.9         1000       
   Water     5.8             1.44e+003    1000       
   Soil      72.7            2.88e+003    1000       
   Sediment  21.5            1.3e+004     0          
     Persistence Time: 3.61e+003 hr

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