ChemSpider 2D Image | 4,6-Nonanedione | C9H16O2

4,6-Nonanedione

  • Molecular FormulaC9H16O2
  • Average mass156.222 Da
  • Monoisotopic mass156.115036 Da
  • ChemSpider ID24641

More details:

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

14090-88-1 [RN]
237-938-7 [EINECS]
4,6-Nonandion [German] [ACD/IUPAC Name]
4,6-Nonanedione [ACD/Index Name] [ACD/IUPAC Name]
4,6-Nonanedione [French] [ACD/Index Name] [ACD/IUPAC Name]
nonane-4,6-dione
[14090-88-1] [RN]
MFCD00041931
Sulphur Red 6

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

C02445 [DBID]
CHEBI:16111 [DBID]

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): 2.26
ACD/BCF (pH 5.5): 30.85
ACD/KOC (pH 5.5): 405.16
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.64
ACD/KOC (pH 7.4): 402.40
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
    Log Kow (Exper. database match) =  2.23
       Exper. Ref:  Hansch,C et al. (1995)

 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)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  887.2
       log Kow used: 2.23 (expkow database)
       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]:  3.916E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (exp database)
  Log Kaw used:  -5.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.601
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6868
   Biowin2 (Non-Linear Model)     :   0.4711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5779  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7307
   Biowin6 (MITI Non-Linear Model):   0.8663
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0231
 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  ): 7.601
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  9.79E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-006 
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  0.000783 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.8684 E-12 cm3/molecule-sec
      Half-Life =     1.084 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.006 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 = 1.017 (BCF = 10.4)
       log Kow used: 2.23 (expkow database)

 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:               2.53  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.986           26           1000       
   Water     24.6            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.115           3.24e+003    0          
     Persistence Time: 556 hr

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