ChemSpider 2D Image | 2,4-NONANEDIONE | C9H16O2

2,4-NONANEDIONE

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID72551

More details:

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

2,4-Nonandion [German] [ACD/IUPAC Name]
2,4-Nonanedione [French] [ACD/Index Name] [ACD/IUPAC Name]
2,4-NONANEDIONE [ACD/Index Name] [ACD/IUPAC Name]
3-Butylacetylacetone
6175-23-1 [RN]
Nonane-2,4-dione
"NONANE-2,4-DIONE"
(5E)-1-(4-methylphenyl)-5-[(1,2,5-trimethyl-3-pyrrolyl)methylidene]-1,3-diazinane-2,4,6-trione
[6175-23-1] [RN]
2,4-????????????
More...

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

AI3-12187 [DBID]
NCIOpen2_000340 [DBID]
NSC20699 [DBID]
NSC71552 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L01151
  • Gas Chromatography

    • Retention Index (Kovats):

      1188 (estimated with error: 57) NIST Spectra mainlib_343052
      1152 (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: 6175231; 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
      1136.19 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.321 mm; Column length: 60 m; Column type: Capillary; Start T: 130 C; CAS no: 6175231; Active phase: DB-5; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Mijin, D.Z.; Antonovic, D.G., Temperature dependence of the Kovats retention indices for alkyl 1,3-diketones on a DB-5 capillary column, J. Serb. Chem. Soc., 69(10), 2004, 759-767.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 224.3±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 81.1±16.8 °C
Index of Refraction: 1.425
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 2.46
ACD/BCF (pH 5.5): 44.01
ACD/KOC (pH 5.5): 522.45
ACD/LogD (pH 7.4): 2.46
ACD/BCF (pH 7.4): 43.45
ACD/KOC (pH 7.4): 515.78
Polar Surface Area: 34 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 171.3±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  223.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.169  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -18 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1349
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16931 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.575E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7953
   Biowin2 (Non-Linear Model)     :   0.8492
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1073  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8470  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7307
   Biowin6 (MITI Non-Linear Model):   0.8663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2946
 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):  21.1 Pa (0.158 mm Hg)
  Log Koa (Koawin est  ): 7.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  6.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-006 
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  0.000483 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6985 E-12 cm3/molecule-sec
      Half-Life =     1.230 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.756 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.853 (BCF = 7.126)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7038  hours   (293.2 days)
    Half-Life from Model Lake : 7.688E+004  hours   (3203 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.07            29.5         1000       
   Water     26.5            360          1000       
   Soil      72.3            720          1000       
   Sediment  0.0956          3.24e+003    0          
     Persistence Time: 547 hr

Click to predict properties on the Chemicalize site


Advertisement