ChemSpider 2D Image | 2,2,6-Trimethyl-3-heptanone | C10H20O

2,2,6-Trimethyl-3-heptanone

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID14560889

More details:

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

2,2,6-Trimethyl-3-heptanon [German] [ACD/IUPAC Name]
2,2,6-Trimethyl-3-heptanone [ACD/IUPAC Name]
2,2,6-Triméthyl-3-heptanone [French] [ACD/IUPAC Name]
3-Heptanone, 2,2,6-trimethyl- [ACD/Index Name]
"2,2,6-TRIMETHYLHEPTAN-3-ONE"|"2,2,6-TRIMETHYLHEPTAN-3-ONE"
2,2,6-trimethylheptan-3-one
23033-70-7 [RN]
MFCD11655211 [MDL number]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 181.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.8±3.0 kJ/mol
Flash Point: 46.8±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: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.01
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 101.92
ACD/KOC (pH 5.5): 953.07
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 101.92
ACD/KOC (pH 7.4): 953.07
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 191.1±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  188.3
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  517.01 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]:  2.075E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -1.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4960
   Biowin2 (Non-Linear Model)     :   0.2000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6192  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4466  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4828
   Biowin6 (MITI Non-Linear Model):   0.5258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4018
 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):  232 Pa (1.74 mm Hg)
  Log Koa (Koawin est  ): 4.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  1.75E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  1.4E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.6540 E-12 cm3/molecule-sec
      Half-Life =     1.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.295 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.69
      Log Koc:  1.948 

 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 = 1.624 (BCF = 42.07)
       log Kow used: 3.02 (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:              18.88  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.29  percent
    Total to Air:               13.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.19            26.6         1000       
   Water     14.7            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.351           8.1e+003     0          
     Persistence Time: 731 hr

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