ChemSpider 2D Image | 4-Nonanone | C9H18O

4-Nonanone

  • Molecular FormulaC9H18O
  • Average mass142.239 Da
  • Monoisotopic mass142.135757 Da
  • ChemSpider ID70611

More details:






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

224-770-4 [EINECS]
4-Nonanon [German] [ACD/IUPAC Name]
4-Nonanone [ACD/Index Name] [ACD/IUPAC Name]
4-Nonanone [French] [ACD/Index Name] [ACD/IUPAC Name]
nonan-4-one
Propyl amyl ketone
[4485-09-0]
4485-09-0 [RN]
Amyl Propyl Ketone
AmylPropylKetone
More...

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

MFCD00027286 [DBID]
ZINC02167283 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1052 (estimated with error: 57) NIST Spectra mainlib_232160, replib_21214, replib_21215, replib_114360
      1030 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 280 C; End time: 25 min; Start time: 5 min; CAS no: 4485090; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mahmood, U.; Kaul, V.K.; Acharya, R., Volatile constituents of Capillipedium parviflorum, Phytochemistry, 65, 2004, 2163-2166.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1322 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40C=> 2C/min =>150C=> 10C/min =>250C; CAS no: 4485090; Active phase: CP-Wax 52CB; Phase thickness: 1.5 um; Data type: Normal alkane RI; Authors: Luning, P.A.; de Rijk, T.; Wichers, H.J.; Roozen, J.P., Gas chromatography, mass spectrometry, and sniffing port analyses of volatile compounds of fresh bell peppers (Capsicum annuum) at different ripening stages, J. Agric. Food Chem., 42(4), 1994, 977-983.) NIST Spectra nist ri
      1390 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.64 mm; Column length: 150 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 50 C; End T: 170 C; End time: 60 min; Start time: 10 min; CAS no: 4485090; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Seifert, R.M.; King, A.D., Jr., Identification of some volatile constituents of Aspergillus clavatus, J. Agric. Food Chem., 30, 1982, 786-790.) NIST Spectra nist ri
    • Retention Index (Linear):

      1053 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 24 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 60 C; End T: 250 C; End time: 20 min; Start time: 2 min; CAS no: 4485090; Active phase: HP-1; Carrier gas: He; Phase thickness: 0.17 um; Data type: Linear RI; Authors: Nath, S.C.; Sarma, K.K.; Vajezikova, I.; Leclercq, P.A., Comparison of volatile inflorescence oils and taxonomy of certain Cymbopogon taxa described as Cymbopogon flexuosus (Nees ex Steud.) Wats., Biochem. Syst. Ecol., 30, 2002, 151-162.) NIST Spectra nist ri
      1356.5 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 50C=>2.5C/min => 150C =>1.5C/min=>210C; CAS no: 4485090; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Yang, M.-S.; Chyau, C.-C.; Horng, D.-T.; Yang, J.-S., Effects of Irradiation and Drying on Volatile Components of Fresh Shiitake edodes (Lentinus Sing), J. Sci. Food Agric., 76, 1998, 72-76.) 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: 190.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.6±3.0 kJ/mol
Flash Point: 61.4±14.0 °C
Index of Refraction: 1.417
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.82
ACD/BCF (pH 5.5): 81.76
ACD/KOC (pH 5.5): 813.96
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 81.76
ACD/KOC (pH 7.4): 813.96
Polar Surface Area: 17 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 26.5±3.0 dyne/cm
Molar Volume: 174.2±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) =  2.71
    Log Kow (Exper. database match) =  2.88
       Exper. Ref:  Abraham,MH et al. (1994)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.933  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -5.9 deg C
    BP  (exp database):  187.5 deg C
    VP  (exp database):  5.52E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  284.4
       log Kow used: 2.88 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  360 mg/L (30 deg C)
        Exper. Ref:  BEILSTEIN
     Water Sol (Exper. database match) =  363 mg/L (30 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  392.88 mg/L
    Wat Sol (Exper. database match) =  360.00
       Exper. Ref:  BEILSTEIN
    Wat Sol (Exper. database match) =  363.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-004  atm-m3/mole
   Group Method:   3.15E-004  atm-m3/mole
   Exper Database: 2.91E-04  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.140E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (exp database)
  Log Kaw used:  -1.925  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7951
   Biowin2 (Non-Linear Model)     :   0.9153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1607  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8894  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7040
   Biowin6 (MITI Non-Linear Model):   0.8663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1233
 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):  73.6 Pa (0.552 mm Hg)
  Log Koa (Koawin est  ): 4.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.08E-008 
       Octanol/air (Koa) model:  1.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.47E-006 
       Mackay model           :  3.26E-006 
       Octanol/air (Koa) model:  1.25E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7427 E-12 cm3/molecule-sec
      Half-Life =     0.839 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.37E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.57
      Log Koc:  1.932 

 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 = 1.518 (BCF = 32.93)
       log Kow used: 2.88 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000291 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      3.617  hours
    Half-Life from Model Lake :      139.5  hours   (5.811 days)

 Removal In Wastewater Treatment:
    Total removal:              16.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.35  percent
    Total to Air:               11.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87            20.1         1000       
   Water     21.1            360          1000       
   Soil      75.8            720          1000       
   Sediment  0.283           3.24e+003    0          
     Persistence Time: 382 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form