Found 1 result

Search term: InChI=1S/C7H12O2/c1-3-7(9)5-4-6(2)8/h3-5H2,1-2H3 (Found by conversion of search term to chemical structure (full match))

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

2,5-Heptanedione

  • Molecular FormulaC7H12O2
  • Average mass128.169 Da
  • Monoisotopic mass128.083725 Da
  • ChemSpider ID14803

More details:






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

2,5-Heptandion [German] [ACD/IUPAC Name]
2,5-Heptanedione [ACD/Index Name] [ACD/IUPAC Name]
2,5-Heptanedione [French] [ACD/IUPAC Name]
Heptane-2,5-dione
"HEPTANE-2,5-DIONE"
[1703-51-1] [RN]
1703-51-1 [RN]
Heptan-2,5-dione
MFCD07437947 [MDL number]
UP8A88O1MS

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

  • Gas Chromatography
    • Retention Index (Kovats):

      989 (estimated with error: 57) NIST Spectra mainlib_288702
    • Retention Index (Lee):

      163.3 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 1703511; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1041 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.18 mm; Column length: 10 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 295 C; Start time: 1.5 min; CAS no: 1703511; Active phase: SLB-5MS; Carrier gas: Helium; Phase thickness: 0.18 um; Data type: Normal alkane RI; Authors: Risticevic, S.; Carasek, E.; Pawliszyn, J., Headspace solid-phase microextraction-gas chromatographic-time-of-flight mass spectrometric methodology for geographical origin verification of coffee, Anal. Chim. Acta, 617, 2008, 72-84., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.22 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 320 C; Start time: 5 min; CAS no: 1703511; Active phase: BPX-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Dickschat, J.S.; Martens, T.; Brinkhoff, T.; Simon, M.; Schulz, S., Volatiles released by a Streptomyces species isolated from the North Sea, Chemistry and Biodiversity, 2, 2005, 837-865.) 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: 208.3±13.0 °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: 74.3±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: 0.26
ACD/LogD (pH 5.5): 0.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.10
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.10
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) =  -0.32

 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):  1.755e+005
       log Kow used: -0.32 (estimated)
       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:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.88E-008  atm-m3/mole
   Group Method:   1.04E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.32  (KowWin est)
  Log Kaw used:  -5.619  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.299
      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  ): 5.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-008 
       Octanol/air (Koa) model:  4.89E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-007 
       Mackay model           :  1.76E-006 
       Octanol/air (Koa) model:  3.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7968 E-12 cm3/molecule-sec
      Half-Life =     1.574 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.884 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    :  2.199
      Log Koc:  0.342 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.32 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.374E+004  hours   (2656 days)
    Half-Life from Model Lake : 6.954E+005  hours   (2.897E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.23            37.8         1000       
   Water     39.3            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 557 hr




                    

Click to predict properties on the Chemicalize site






Advertisement