ChemSpider 2D Image | 3,5-Heptanedione | C7H12O2

3,5-Heptanedione

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID73930

More details:






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

231-054-5 [EINECS]
3,5-Heptandion [German] [ACD/IUPAC Name]
3,5-Heptanedione [ACD/Index Name] [ACD/IUPAC Name]
3,5-Heptanedione [French] [ACD/Index Name] [ACD/IUPAC Name]
7424-54-6 [RN]
Dipropionylmethane
Heptane-3,5-Dione
(Z)-5-hydroxy-4-hepten-3-one
[7424-54-6]
3,5-Heptandione
More...

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

MFCD00015186 [DBID]
Q3B558E3VY [DBID]
280070_ALDRICH [DBID]
UNII:Q3B558E3VY [DBID]
UNII-Q3B558E3VY [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      3 Alfa Aesar A18165
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A18165
      H226 Alfa Aesar A18165
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A18165
      Warning Alfa Aesar A18165
  • Gas Chromatography
    • Retention Index (Kovats):

      989 (estimated with error: 57) NIST Spectra mainlib_44322
      977 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 12 ft; Column type: Packed; Start T: 150 C; CAS no: 7424546; Active phase: SE-30; Data type: Kovats RI; Authors: Haken, J.K.; Ho, D.K.M.; Vaughan, C.E., Gas chromatography of homologous esters. VII. The retention behaviour of pyruvate esters and related carbonyl and carboxyl compounds, J. Chromatogr., 106, 1975, 317-325.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      977 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 7424546; Active phase: Squalane; Data type: Normal alkane RI; Authors: Chen, H.-F., Quantitative prediction of gas chromatography retention indices with support vector machines, radial basis neutral networks and multiple linear regression, Anal. Chim. Acta, 609, 2008, 24-36.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 183.1±13.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.3 mmHg at 25°C
Enthalpy of Vaporization: 41.9±3.0 kJ/mol
Flash Point: 63.4±16.8 °C
Index of Refraction: 1.414
Molar Refractivity: 34.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.10
ACD/KOC (pH 5.5): 127.05
ACD/LogD (pH 7.4): 1.33
ACD/BCF (pH 7.4): 6.07
ACD/KOC (pH 7.4): 126.32
Polar Surface Area: 34 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 138.3±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) =  1.03
    Log Kow (Exper. database match) =  1.12
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  183.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.033e+004
       log Kow used: 1.12 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6472e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.812E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.12  (exp database)
  Log Kaw used:  -5.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7002
   Biowin2 (Non-Linear Model)     :   0.5702
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8710  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6184  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7154
   Biowin6 (MITI Non-Linear Model):   0.8605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0289
 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):  136 Pa (1.02 mm Hg)
  Log Koa (Koawin est  ): 6.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  1.35E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  0.000108 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9872 E-12 cm3/molecule-sec
      Half-Life =     3.581 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    42.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.303
      Log Koc:  0.362 

 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 = 0.162 (BCF = 1.453)
       log Kow used: 1.12 (expkow database)

 Volatilization from Water:
    Henry LC:  5.88E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.127E+004  hours   (469.7 days)
    Half-Life from Model Lake : 1.231E+005  hours   (5128 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            85.9         1000       
   Water     35.2            360          1000       
   Soil      63.7            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 546 hr




                    

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