ChemSpider 2D Image | 3,5,6,6-Tetramethyl-4-methylene-2-heptanone | C12H22O

3,5,6,6-Tetramethyl-4-methylene-2-heptanone

  • Molecular FormulaC12H22O
  • Average mass182.303 Da
  • Monoisotopic mass182.167068 Da
  • ChemSpider ID2286409

More details:

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

279-825-5 [EINECS]
2-Heptanone, 3,5,6,6-tetramethyl-4-methylene- [ACD/Index Name]
3,5,6,6-Tetramethyl-4-methylen-2-heptanon [German] [ACD/IUPAC Name]
3,5,6,6-Tetramethyl-4-methylene-2-heptanone [ACD/IUPAC Name]
3,5,6,6-Tétraméthyl-4-méthylène-2-heptanone [French] [ACD/IUPAC Name]
3,5,6,6-Tetramethyl-4-methyleneheptan-2-one
81786-75-6 [RN]
3,5,6,6-TETRAMETHYL-4-METHYLIDENEHEPTAN-2-ONE

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

Density: 0.8±0.1 g/cm3
Boiling Point: 231.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 79.1±5.6 °C
Index of Refraction: 1.434
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.68
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 330.46
ACD/KOC (pH 5.5): 2212.05
ACD/LogD (pH 7.4): 3.62
ACD/BCF (pH 7.4): 330.46
ACD/KOC (pH 7.4): 2212.05
Polar Surface Area: 17 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 219.4±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  193.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.695  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  27.84
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  144.94 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.988E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -1.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4837
   Biowin2 (Non-Linear Model)     :   0.1473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5617  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4091  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2686
   Biowin6 (MITI Non-Linear Model):   0.1779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8462
 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):  84.9 Pa (0.637 mm Hg)
  Log Koa (Koawin est  ): 5.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.53E-008 
       Octanol/air (Koa) model:  7.62E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.28E-006 
       Mackay model           :  2.83E-006 
       Octanol/air (Koa) model:  6.1E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.5427 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.270 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  247.5
      Log Koc:  2.394 

 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 = 2.262 (BCF = 182.8)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000558 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.795  hours
    Half-Life from Model Lake :      143.7  hours   (5.988 days)

 Removal In Wastewater Treatment:
    Total removal:              37.01  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    21.60  percent
    Total to Air:               15.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           3.79         1000       
   Water     10.6            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.75            8.1e+003     0          
     Persistence Time: 905 hr

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