ChemSpider 2D Image | 5-Decanone | C10H20O

5-Decanone

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID12620

More details:






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

212-469-0 [EINECS]
5-Decanon [German] [ACD/IUPAC Name]
5-Decanone [ACD/Index Name] [ACD/IUPAC Name]
5-Décanone [French] [ACD/IUPAC Name]
Decan-5-one
626-77-7 [RN]
820-29-1 [RN]
n-Pentyl n-butyl ketone
n-propyl hexanoate

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

AI3-19946 [DBID]
NSC244937 [DBID]
ZINC01765573 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20548
  • Gas Chromatography
    • Retention Index (Kovats):

      1151 (estimated with error: 57) NIST Spectra mainlib_113720, replib_161942
      1155 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 220 C; Start time: 4 min; CAS no: 820291; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Takeoka, G.; Perrino, C., Jr.; Buttery, R., Volatile constituents of used frying oils, J. Agric. Food Chem., 44, 1996, 654-660.) NIST Spectra nist ri
      1162 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 10 ft; Column type: Packed; Start T: 130 C; CAS no: 820291; Active phase: SE-30; Data type: Kovats RI; Authors: Bierl, B.A.; Beroza, M.; Aldridge, M.H., Effect of functional-group position on retention indices of six classes of compounds on four stationary phases, J. Chromatogr. Sci., 10, 1972, 712-715.) 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: 208.7±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.5±3.0 kJ/mol
Flash Point: 67.7±14.0 °C
Index of Refraction: 1.421
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 141.40
ACD/KOC (pH 5.5): 1204.79
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 141.40
ACD/KOC (pH 7.4): 1204.79
Polar Surface Area: 17 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 190.7±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) =  3.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  204.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -7.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.379  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -9 deg C
    BP  (exp database):  206.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  131
       log Kow used: 3.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  125.34 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:   4.45E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.949E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.20  (KowWin est)
  Log Kaw used:  -1.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8968
   Biowin2 (Non-Linear Model)     :   0.9824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4280  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.1382  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7117
   Biowin6 (MITI Non-Linear Model):   0.8691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1685
 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):  46.7 Pa (0.35 mm Hg)
  Log Koa (Koawin est  ): 5.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.43E-008 
       Octanol/air (Koa) model:  2.64E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.14E-006 
       Octanol/air (Koa) model:  2.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7293 E-12 cm3/molecule-sec
      Half-Life =     0.726 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.73E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  157.8
      Log Koc:  2.198 

 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 = 1.766 (BCF = 58.36)
       log Kow used: 3.20 (estimated)

 Volatilization from Water:
    Henry LC:  0.000445 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       2.92  hours
    Half-Life from Model Lake :      136.7  hours   (5.695 days)

 Removal In Wastewater Treatment:
    Total removal:              22.64  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     7.01  percent
    Total to Air:               15.51  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.54            17.4         1000       
   Water     22.5            208          1000       
   Soil      73.5            416          1000       
   Sediment  0.397           1.87e+003    0          
     Persistence Time: 252 hr




                    

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