ChemSpider 2D Image | 2,2,4,4-Tetramethyl-3-hexanone | C10H20O

2,2,4,4-Tetramethyl-3-hexanone

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID190272

More details:

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

2,2,4,4-Tetramethyl-3-hexanon [German] [ACD/IUPAC Name]
2,2,4,4-Tetramethyl-3-hexanone [ACD/IUPAC Name]
2,2,4,4-Tétraméthyl-3-hexanone [French] [ACD/IUPAC Name]
3-Hexanone, 2,2,4,4-tetramethyl- [ACD/Index Name]
2,2,4,4-tetramethylhexan-3-one
20669-05-0 [RN]
23586-55-2 [RN]

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

NSC899 [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: 172.9±8.0 °C at 760 mmHg
Vapour Pressure: 1.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.9±3.0 kJ/mol
Flash Point: 39.6±12.1 °C
Index of Refraction: 1.420
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 147.61
ACD/KOC (pH 5.5): 1242.39
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 147.61
ACD/KOC (pH 7.4): 1242.39
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 24.7±3.0 dyne/cm
Molar Volume: 190.8±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -17.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  202.7
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.830E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -1.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3121
   Biowin2 (Non-Linear Model)     :   0.0427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4071  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2932  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5521
   Biowin6 (MITI Non-Linear Model):   0.5478
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6757
 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):  340 Pa (2.55 mm Hg)
  Log Koa (Koawin est  ): 4.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.82E-009 
       Octanol/air (Koa) model:  1.59E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.19E-007 
       Mackay model           :  7.06E-007 
       Octanol/air (Koa) model:  1.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.4619 E-12 cm3/molecule-sec
      Half-Life =     1.655 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.863 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.12E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  76.39
      Log Koc:  1.883 

 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 = 1.595 (BCF = 39.35)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  0.00036 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.309  hours
    Half-Life from Model Lake :      140.9  hours   (5.871 days)

 Removal In Wastewater Treatment:
    Total removal:              18.61  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.97  percent
    Total to Air:               13.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.94            39.7         1000       
   Water     15              900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.327           8.1e+003     0          
     Persistence Time: 720 hr

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