ChemSpider 2D Image | 3948 | C7H12O

3948

  • Molecular FormulaC7H12O
  • Average mass112.170 Da
  • Monoisotopic mass112.088814 Da
  • ChemSpider ID11041

More details:






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

209-665-3 [EINECS]
3948
4-Methylcyclohexanon [German] [ACD/IUPAC Name]
4-Methylcyclohexanone [ACD/IUPAC Name]
4-Méthylcyclohexanone [French] [ACD/IUPAC Name]
589-92-4 [RN]
5L6VTJ D1 [WLN]
Cyclohexanone, 4-methyl- [ACD/Index Name]
GW1750200
Tetrahydro-p-cresol
More...

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

0L1R78K79S [DBID]
MFCD00001643 [DBID]
173614_ALDRICH [DBID]
66400_FLUKA [DBID]
AI3-15916 [DBID]
BRN 0506746 [DBID]
CCRIS 4693 [DBID]
NSC 3816 [DBID]
NSC3816 [DBID]
UN2297 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colourless liquid; musty animalistic odour Food and Agriculture Organization of the United Nations 4-Methylcyclohexanone
      Not Available Novochemy [NC-30724]
    • Safety:

      10/22/2013 12:00:00 AM Alfa Aesar A13186
      10-22 Alfa Aesar A13186
      20/21/22 Novochemy [NC-30724]
      20/21/36/37/39 Novochemy [NC-30724]
      22-Oct Alfa Aesar A13186
      3 Alfa Aesar A13186
      36 Alfa Aesar A13186
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar A13186
      Flammable/Harmful SynQuest 2217-1-X3, 62406
      GHS07; GHS09 Novochemy [NC-30724]
      H226-H302 Alfa Aesar A13186
      H332; H403 Novochemy [NC-30724]
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A13186
      P309+P311; P211; P242 Novochemy [NC-30724]
      R10,R22,R36/37/38 SynQuest 2217-1-X3
      R52/53 Novochemy [NC-30724]
      S9,S16,S23,S24/25,S26,S33,S36/37/39,S45 SynQuest 2217-1-X3
      Warning Alfa Aesar A13186
      Warning Novochemy [NC-30724]
  • Gas Chromatography
    • Retention Index (Kovats):

      952 (estimated with error: 57) NIST Spectra mainlib_231500, replib_1641, replib_20192, replib_156028
      923 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 1331222; Active phase: CBP-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) NIST Spectra nist ri
      954 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 100 C; CAS no: 1331222; Active phase: SE-30; Substrate: Gaschrom Q; Data type: Kovats RI; Authors: Winskowski, J., Gaschromatographische Identifizierung von Stoffen anhand von Indexziffem und unterschiedlichen Detektoren, Chromatographia, 17(3), 1983, 160-165.) NIST Spectra nist ri
      950 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 2.25 m; Column type: Packed; Start T: 130 C; CAS no: 1331222; Active phase: Apiezon L; Substrate: Celite; Data type: Kovats RI; Authors: Wehrli, A.; Kovats, E., Gas-chromatographische Charakterisierung ogranischer Verbindungen. Teil 3: Berechnung der Retentionsindices aliphatischer, alicyclischer und aromatischer Verbindungen, Helv. Chim. Acta, 7, 1959, 2709-2736.) NIST Spectra nist ri
      1299 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 200 C; Start time: 5 min; CAS no: 1331222; Active phase: CBP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Shimadzu, Gas chromatography analysis of organic solvents using capillary columns (No. 2), 2003.) 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: 170.0±0.0 °C at 760 mmHg
Vapour Pressure: 1.5±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.6±3.0 kJ/mol
Flash Point: 40.6±0.0 °C
Index of Refraction: 1.442
Molar Refractivity: 32.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.98
ACD/KOC (pH 5.5): 109.83
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.98
ACD/KOC (pH 7.4): 109.83
Polar Surface Area: 17 Å2
Polarizability: 12.9±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 122.9±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) =  1.54
    Log Kow (Exper. database match) =  1.38
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  170.27  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -21.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.09  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40.6 deg C
    BP  (exp database):  170 deg C
    VP  (exp database):  1.50E+00 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7092
       log Kow used: 1.38 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15228 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-005  atm-m3/mole
   Group Method:   2.18E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.350E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (exp database)
  Log Kaw used:  -2.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.937
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7010
   Biowin2 (Non-Linear Model)     :   0.7237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9288  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6637  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5879
   Biowin6 (MITI Non-Linear Model):   0.7225
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0760
 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):  200 Pa (1.5 mm Hg)
  Log Koa (Koawin est  ): 3.937
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.5E-008 
       Octanol/air (Koa) model:  2.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.42E-007 
       Mackay model           :  1.2E-006 
       Octanol/air (Koa) model:  1.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.7863 E-12 cm3/molecule-sec
      Half-Life =     0.776 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.310 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  24.54
      Log Koc:  1.390 

 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 = 0.363 (BCF = 2.305)
       log Kow used: 1.38 (expkow database)

 Volatilization from Water:
    Henry LC:  2.18E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      29.53  hours   (1.23 days)
    Half-Life from Model Lake :      410.9  hours   (17.12 days)

 Removal In Wastewater Treatment:
    Total removal:               3.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  percent
    Total to Air:                1.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.5             18.6         1000       
   Water     39.9            360          1000       
   Soil      57.5            720          1000       
   Sediment  0.0895          3.24e+003    0          
     Persistence Time: 345 hr




                    

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