ChemSpider 2D Image | Dimedone | C8H12O2

Dimedone

  • Molecular FormulaC8H12O2
  • Average mass140.180 Da
  • Monoisotopic mass140.083725 Da
  • ChemSpider ID29091

More details:



Featured data source



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

1,1-Dimethyl-3,5-cyclohexanedione
1,1-Dimethyl-3,5-diketocyclohexane
1,3-Cyclohexanedione, 5,5-dimethyl- [ACD/Index Name]
126-81-8 [RN]
204-804-4 [EINECS]
5,5-Dimethyl-1,3-cyclohexandion [German] [ACD/IUPAC Name]
5,5-Dimethyl-1,3-cyclohexanedione [ACD/IUPAC Name]
5,5-Diméthyl-1,3-cyclohexanedione [French] [ACD/IUPAC Name]
5,5-Dimethylcyclohexane-1,3-dione
B2B5DSX2FC
More...

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

38490_FLUKA [DBID]
AI3-19939 [DBID]
CCRIS 4693 [DBID]
D153303_ALDRICH [DBID]
LU 274 [DBID]
NSC 14984 [DBID]
NSC14984 [DBID]
NSC17544 [DBID]
NSC242994 [DBID]
NSC43759 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-30050]
      solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable, but may be light sensitive. Incompatible with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      20/21/22 Novochemy [NC-30050]
      20/21/36/37/39 Novochemy [NC-30050]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A10140
      GHS07 Biosynth Q-200992
      GHS07; GHS09 Novochemy [NC-30050]
      H315; H319; H335 Biosynth Q-200992
      H332; H403 Novochemy [NC-30050]
      Irritant/Light Sensitive SynQuest 2218-1-X1, 63106
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      P261; P280; P302+P352; P304+P340; P305+P351+P338; P312 Biosynth Q-200992
      P332+P313; P305+P351+P338 Novochemy [NC-30050]
      R52/53 Novochemy [NC-30050]
      Warning Biosynth Q-200992
      Warning Novochemy [NC-30050]
  • Gas Chromatography
    • Retention Index (Kovats):

      1197 (estimated with error: 57) NIST Spectra mainlib_229668, replib_118658, replib_288911, replib_159187, replib_288910
    • Retention Index (Normal Alkane):

      1101 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 126818; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      1176 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 40 0C (10 min) ^ 5 0C/min -> 200 0C ^ 15 0C/min -> 250 0C (10 min); CAS no: 126818; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 1.05 um; Data type: Normal alkane RI; Authors: Ventanas, S.; Estevez, M.; Andres, A.I.; Ruiz, J., Analysis of volatile compounds of Iberian dry-cured loins with different intramuscular fat contents using SPME-DED, Meat Sci., 79, 2008, 172-180.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 233.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.0±3.0 kJ/mol
Flash Point: 85.1±19.6 °C
Index of Refraction: 1.453
Molar Refractivity: 37.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.15
ACD/LogD (pH 5.5): 0.55
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 30.97
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 34 Å2
Polarizability: 14.8±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 137.9±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  235.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00473  (Modified Grain method)
    MP  (exp database):  150 dec deg C
    Subcooled liquid VP: 0.0885 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):  6459
       log Kow used: 1.30 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4160 mg/L (25 deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9808e+005 mg/L
    Wat Sol (Exper. database match) =  4160.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.351E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -5.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.152
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5105
   Biowin2 (Non-Linear Model)     :   0.1664
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4476  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6582
   Biowin6 (MITI Non-Linear Model):   0.7847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8011
 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):  11.8 Pa (0.0885 mm Hg)
  Log Koa (Koawin est  ): 7.152
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54E-007 
       Octanol/air (Koa) model:  3.48E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.18E-006 
       Mackay model           :  2.03E-005 
       Octanol/air (Koa) model:  0.000279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5832 E-12 cm3/molecule-sec
      Half-Life =     4.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.688 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.48E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.297
      Log Koc:  0.518 

 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 = 0.303 (BCF = 2.007)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.015E+004  hours   (839.7 days)
    Half-Life from Model Lake : 2.199E+005  hours   (9164 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.382           99.4         1000       
   Water     37.5            900          1000       
   Soil      62              1.8e+003     1000       
   Sediment  0.0863          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

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