ChemSpider 2D Image | 5-Methyl-1-hexen-3-one | C7H12O

5-Methyl-1-hexen-3-one

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID2282616

More details:

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

1-Hexen-3-one, 5-methyl- [ACD/Index Name]
2177-32-4 [RN]
5-Methyl-1-hexen-3-on [German] [ACD/IUPAC Name]
5-Methyl-1-hexen-3-one [ACD/IUPAC Name]
5-Méthyl-1-hexén-3-one [French] [ACD/IUPAC Name]
3-oxo-5-methyl-1-hexene
5-methylhex-1-en-3-one
iso-Butyl Vinyl Ketone (Stabilized with 1per cent BHT)
MFCD21262959

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 83.0±0.0 °C at 760 mmHg
    Vapour Pressure: 76.8±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 32.4±3.0 kJ/mol
    Flash Point: 39.6±11.9 °C
    Index of Refraction: 1.415
    Molar Refractivity: 34.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.45
    ACD/LogD (pH 5.5): 1.84
    ACD/BCF (pH 5.5): 14.68
    ACD/KOC (pH 5.5): 238.04
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 14.68
    ACD/KOC (pH 7.4): 238.04
    Polar Surface Area: 17 Å2
    Polarizability: 13.6±0.5 10-24cm3
    Surface Tension: 23.9±3.0 dyne/cm
    Molar Volume: 136.7±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  126.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -55.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  14.4  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3056
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  720.92 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 :   6.11E-005  atm-m3/mole
   Group Method:   4.66E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.955E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -2.602  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.412
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5143
   Biowin6 (MITI Non-Linear Model):   0.6399
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0754
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.79E+003 Pa (13.4 mm Hg)
  Log Koa (Koawin est  ): 4.412
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.68E-009 
       Octanol/air (Koa) model:  6.34E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.06E-008 
       Mackay model           :  1.34E-007 
       Octanol/air (Koa) model:  5.07E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4322 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.958 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 9.75E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.09
      Log Koc:  1.324 

 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 = 0.692 (BCF = 4.923)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      14.39  hours
    Half-Life from Model Lake :      245.8  hours   (10.24 days)

 Removal In Wastewater Treatment:
    Total removal:               4.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  percent
    Total to Air:                2.44  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.23            7.54         1000       
   Water     34.1            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.1             3.24e+003    0          
     Persistence Time: 348 hr

    Click to predict properties on the Chemicalize site


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