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ChemSpider 2D Image | 5-Methyl-3,4-heptanedione | C8H14O2

5-Methyl-3,4-heptanedione

  • Molecular FormulaC8H14O2
  • Average mass142.196 Da
  • Monoisotopic mass142.099380 Da
  • ChemSpider ID13236151

More details:

Date of deprecation: 13:33, Feb 22, 2024
Reason for deprecation: Deprecate record: Testing Bad record 2

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

3,4-Heptanedione, 5-methyl- [ACD/Index Name]
5-Methyl-3,4-heptandion [German] [ACD/IUPAC Name]
5-Methyl-3,4-heptanedione [ACD/IUPAC Name]
5-Méthyl-3,4-heptanedione [French] [ACD/IUPAC Name]
13678-56-3 [RN]
MFCD24690147

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

Density: 0.9±0.0 g/cm3
Boiling Point: 166.8±0.0 °C at 760 mmHg
Vapour Pressure: 1.8±0.0 mmHg at 25°C
Enthalpy of Vaporization: 40.3±0.0 kJ/mol
Flash Point: 53.5±0.0 °C
Index of Refraction: 1.418
Molar Refractivity: 39.1±0.0 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.54
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.52
ACD/KOC (pH 5.5): 46.98
ACD/LogD (pH 7.4): 0.54
ACD/BCF (pH 7.4): 1.52
ACD/KOC (pH 7.4): 46.98
Polar Surface Area: 34 Å2
Polarizability: 15.5±0.0 10-24cm3
Surface Tension: 28.3±0.0 dyne/cm
Molar Volume: 155.2±0.0 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) =  0.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  191.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.762  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.755e+004
       log Kow used: 0.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1882.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.175E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.55  (KowWin est)
  Log Kaw used:  -4.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7290
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6426  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3385
   Biowin6 (MITI Non-Linear Model):   0.3182
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  93.1 Pa (0.698 mm Hg)
  Log Koa (Koawin est  ): 5.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.22E-008 
       Octanol/air (Koa) model:  3.48E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-006 
       Mackay model           :  2.58E-006 
       Octanol/air (Koa) model:  2.78E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.3608 E-12 cm3/molecule-sec
      Half-Life =     1.453 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.437 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.87E-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 = 0.500 (BCF = 3.162)
       log Kow used: 0.55 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1140  hours   (47.51 days)
    Half-Life from Model Lake : 1.254E+004  hours   (522.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.75            34.9         1000       
   Water     44.2            360          1000       
   Soil      53              720          1000       
   Sediment  0.0835          3.24e+003    0          
     Persistence Time: 381 hr

Click to predict properties on the Chemicalize site


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