ChemSpider 2D Image | 2,2,6,6-Tetramethyl-4-heptanone | C11H22O

2,2,6,6-Tetramethyl-4-heptanone

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID121879

More details:

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

2,2,6,6-Tetramethyl-4-heptanon [German] [ACD/IUPAC Name]
2,2,6,6-Tetramethyl-4-heptanone [ACD/IUPAC Name]
2,2,6,6-Tétraméthyl-4-heptanone [French] [ACD/IUPAC Name]
2,2,6,6-Tetramethylheptan-4-one
4-Heptanone, 2,2,6,6-tetramethyl- [ACD/Index Name]
4436-99-1 [RN]
Dineopentyl ketone
DINEOPENTYLKETONE

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

NSC958 [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 192.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.9±3.0 kJ/mol
    Flash Point: 48.9±12.1 °C
    Index of Refraction: 1.425
    Molar Refractivity: 53.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.36
    ACD/LogD (pH 5.5): 3.38
    ACD/BCF (pH 5.5): 218.85
    ACD/KOC (pH 5.5): 1646.97
    ACD/LogD (pH 7.4): 3.38
    ACD/BCF (pH 7.4): 218.85
    ACD/KOC (pH 7.4): 1646.97
    Polar Surface Area: 17 Å2
    Polarizability: 21.0±0.5 10-24cm3
    Surface Tension: 25.3±3.0 dyne/cm
    Molar Volume: 207.3±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) =  3.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.06  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  66.48
       log Kow used: 3.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.28 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-004  atm-m3/mole
   Group Method:   9.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.573E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (KowWin est)
  Log Kaw used:  -1.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.179
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3054
   Biowin2 (Non-Linear Model)     :   0.0353
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3761  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5598
   Biowin6 (MITI Non-Linear Model):   0.5539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6497
 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):  130 Pa (0.972 mm Hg)
  Log Koa (Koawin est  ): 5.179
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-008 
       Octanol/air (Koa) model:  3.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.36E-007 
       Mackay model           :  1.85E-006 
       Octanol/air (Koa) model:  2.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.7269 E-12 cm3/molecule-sec
      Half-Life =     3.922 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    47.069 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.34E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.5
      Log Koc:  2.088 

 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 = 1.973 (BCF = 94)
       log Kow used: 3.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.000909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.172  hours
    Half-Life from Model Lake :      133.1  hours   (5.547 days)

 Removal In Wastewater Treatment:
    Total removal:              35.42  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    10.65  percent
    Total to Air:               24.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.41            94.1         1000       
   Water     11.8            900          1000       
   Soil      82.9            1.8e+003     1000       
   Sediment  0.8             8.1e+003     0          
     Persistence Time: 772 hr

    Click to predict properties on the Chemicalize site


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