ChemSpider 2D Image | 4-Methyl-1-hepten-5-one | C8H14O

4-Methyl-1-hepten-5-one

  • Molecular FormulaC8H14O
  • Average mass126.196 Da
  • Monoisotopic mass126.104462 Da
  • ChemSpider ID104822

More details:

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

4-Methyl-1-hepten-5-one
4-Methyl-6-hepten-3-on [German] [ACD/IUPAC Name]
4-Methyl-6-hepten-3-one [ACD/IUPAC Name]
4-Méthyl-6-heptén-3-one [French] [ACD/IUPAC Name]
6-Hepten-3-one, 4-methyl- [ACD/Index Name]
26118-97-8 [RN]
26965-32-2 [RN]

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

NSC128209 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      878 (estimated with error: 57) NIST Spectra mainlib_2502

    • Retention Index (Normal Alkane):

      1113 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 26118978; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 164.5±9.0 °C at 760 mmHg
Vapour Pressure: 2.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 47.3±5.6 °C
Index of Refraction: 1.421
Molar Refractivity: 38.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 1.83
ACD/BCF (pH 5.5): 14.38
ACD/KOC (pH 5.5): 234.56
ACD/LogD (pH 7.4): 1.83
ACD/BCF (pH 7.4): 14.38
ACD/KOC (pH 7.4): 234.56
Polar Surface Area: 17 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 153.2±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) =  2.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  148.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -43.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1825
       log Kow used: 2.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2081.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-004  atm-m3/mole
   Group Method:   1.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.922E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.01  (KowWin est)
  Log Kaw used:  -2.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.217
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6943
   Biowin2 (Non-Linear Model)     :   0.6821
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8978  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5220
   Biowin6 (MITI Non-Linear Model):   0.6455
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0494
 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):  663 Pa (4.97 mm Hg)
  Log Koa (Koawin est  ): 4.217
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E-009 
       Octanol/air (Koa) model:  4.05E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.64E-007 
       Mackay model           :  3.62E-007 
       Octanol/air (Koa) model:  3.24E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.4935 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.832 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): 2.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.59
      Log Koc:  1.619 

 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 = 0.848 (BCF = 7.05)
       log Kow used: 2.01 (estimated)

 Volatilization from Water:
    Henry LC:  0.000109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.181  hours
    Half-Life from Model Lake :      172.5  hours   (7.189 days)

 Removal In Wastewater Treatment:
    Total removal:               7.41  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.07  percent
    Total to Air:                5.25  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.16            5.74         1000       
   Water     31.4            360          1000       
   Soil      67.3            720          1000       
   Sediment  0.112           3.24e+003    0          
     Persistence Time: 324 hr

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