ChemSpider 2D Image | 2-METHYL-5-HEPTANONE | C8H16O

2-METHYL-5-HEPTANONE

  • Molecular FormulaC8H16O
  • Average mass128.212 Da
  • Monoisotopic mass128.120117 Da
  • ChemSpider ID11710

More details:






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

210-844-3 [EINECS]
2-METHYL-5-HEPTANONE
2V2Y1&1 [WLN]
3-Heptanone, 6-methyl- [ACD/Index Name]
624-42-0 [RN]
6-Methyl-3-heptanon [German] [ACD/IUPAC Name]
6-Methyl-3-heptanone [ACD/IUPAC Name]
6-Méthyl-3-heptanone [French] [ACD/IUPAC Name]
6-Methylheptan-3-one
Ethyl isoamyl ketone
More...

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

AOG1YZD9QO [DBID]
HSDB 2841 [DBID]
UNII:AOG1YZD9QO [DBID]
UNII-AOG1YZD9QO [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      888 (estimated with error: 57) NIST Spectra mainlib_2670, replib_249247, replib_114319
    • Retention Index (Normal Alkane):

      941 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 50 0C ^ 5 0C/min -> 135 0C (1 min)^ 5 0C/min -> 225 0C (5 min) ^ 5 0C/min -> 260 0C; CAS no: 624420; Active phase: AT-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Usai, M.; Atzei, A.; Pintore, G.; Casanova, I., Composition and variability of the essential oil of Sardinian Thymus herba-barona Loisel, Flavour Fragr. J., 18, 2003, 21-25.) NIST Spectra nist ri
      1231 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 190 C; End time: 21 min; Start time: 4 min; CAS no: 624420; Active phase: CP-Wax 52CB; Carrier gas: H2; Phase thickness: 0.22 um; Data type: Normal alkane RI; Authors: Hwan, C.-H.; Chou, C.-C., Volatile components of the Chinese fermented soya bean curd as affected by the addition of ethanol in ageing solution, J. Sci. Food Agric., 79, 1999, 243-248.) NIST Spectra nist ri
    • Retention Index (Linear):

      1263 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.75 mm; Column length: 150 m; Column type: Capillary; CAS no: 624420; Active phase: Carbowax 20M; Data type: Linear RI; Authors: Whitfield, F.B.; Shea, S.R.; Gillen, K.J.; Shaw, K.J., Volatile components from the roots of Acacia pulchella R.Br. and their effect on Phytophthora cinnamomi rands, Aust. J. Bot., 29, 1981, 195-208.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 159.9±8.0 °C at 760 mmHg
Vapour Pressure: 2.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.7±3.0 kJ/mol
Flash Point: 44.6±7.5 °C
Index of Refraction: 1.409
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.50
ACD/KOC (pH 5.5): 373.19
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.50
ACD/KOC (pH 7.4): 373.19
Polar Surface Area: 17 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 24.8±3.0 dyne/cm
Molar Volume: 158.1±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.75  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  164 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1371
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2043.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-004  atm-m3/mole
   Group Method:   2.68E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.384E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -2.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.229
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6933
   Biowin2 (Non-Linear Model)     :   0.6759
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8933  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5472
   Biowin6 (MITI Non-Linear Model):   0.7119
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1176
 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):  335 Pa (2.51 mm Hg)
  Log Koa (Koawin est  ): 4.229
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.96E-009 
       Octanol/air (Koa) model:  4.16E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.24E-007 
       Mackay model           :  7.17E-007 
       Octanol/air (Koa) model:  3.33E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.2937 E-12 cm3/molecule-sec
      Half-Life =     1.151 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  38.89
      Log Koc:  1.590 

 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 = 0.953 (BCF = 8.978)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  0.000268 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.629  hours
    Half-Life from Model Lake :      134.5  hours   (5.606 days)

 Removal In Wastewater Treatment:
    Total removal:              13.31  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.12  percent
    Total to Air:               11.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.59            27.6         1000       
   Water     29.7            360          1000       
   Soil      64.5            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 290 hr




                    

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