ChemSpider 2D Image | 2-Methylcyclohexan-1,3-dion | C7H10O2

2-Methylcyclohexan-1,3-dion

  • Molecular FormulaC7H10O2
  • Average mass126.153 Da
  • Monoisotopic mass126.068077 Da
  • ChemSpider ID64107

More details:

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

1,3-Cyclohexanedione, 2-methyl- [ACD/Index Name]
1,3-dimethylcycloadipic ketone
1193-55-1 [RN]
214-773-9 [EINECS]
2-Methyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
2-Methyl-1,3-cyclohexanedione [ACD/IUPAC Name]
2-Méthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
2-Methylcyclohexan-1,3-dion
2-methylcyclohexane-1,3-dione
(E)-N'-(3-allyl-2-hydroxybenzylidene)-2-(4-benzylpiperazin-1-yl)acetohydrazide
More...

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

MFCD00001587 [DBID]
CCRIS 4693 [DBID]
ghl.PDMitscherleg0.98 [DBID]
M37935_ALDRICH [DBID]
NSC54460 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A11218
  • Gas Chromatography

    • Retention Index (Kovats):

      1123 (estimated with error: 57) NIST Spectra mainlib_236065, replib_197550

    • Retention Index (Normal Alkane):

      1006 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; CAS no: 1193551; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 235.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 85.9±19.6 °C
Index of Refraction: 1.459
Molar Refractivity: 32.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.39
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.03
ACD/KOC (pH 5.5): 29.98
ACD/LogD (pH 7.4): -1.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 34 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 34.3±3.0 dyne/cm
Molar Volume: 119.4±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.124  (Modified Grain method)
    Subcooled liquid VP: 0.135 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.794e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1799e+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 :   2.59E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.147E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -5.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.5772
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8754  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6443
   Biowin6 (MITI Non-Linear Model):   0.7595
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3479
 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):  18 Pa (0.135 mm Hg)
  Log Koa (Koawin est  ): 6.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-007 
       Octanol/air (Koa) model:  1.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-006 
       Mackay model           :  1.33E-005 
       Octanol/air (Koa) model:  0.000131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.9875 E-12 cm3/molecule-sec
      Half-Life =     1.531 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.341
      Log Koc:  0.369 

 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: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.539E+004  hours   (1058 days)
    Half-Life from Model Lake : 2.771E+005  hours   (1.155E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.504           36.7         1000       
   Water     37              360          1000       
   Soil      62.4            720          1000       
   Sediment  0.0722          3.24e+003    0          
     Persistence Time: 547 hr

Click to predict properties on the Chemicalize site


Advertisement