ChemSpider 2D Image | 2',4'-Dimethylacetophenone | C10H12O

2',4'-Dimethylacetophenone

  • Molecular FormulaC10H12O
  • Average mass148.202 Da
  • Monoisotopic mass148.088821 Da
  • ChemSpider ID21105883

More details:






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

1-(2,4-Dimethylphenyl)ethan-1-one
1-(2,4-Dimethylphenyl)ethanon [German] [ACD/IUPAC Name]
1-(2,4-dimethylphenyl)ethanone [ACD/IUPAC Name]
1-(2,4-Diméthylphényl)éthanone [French] [ACD/IUPAC Name]
2',4'-Dimethylacetophenone
201-935-9 [EINECS]
89-74-7 [RN]
Ethanone, 1-(2,4-dimethylphenyl)- [ACD/Index Name]
(2,4-Dimethylphenyl)ethanone
,4′
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2387 [DBID]
8K29ME27YA [DBID]
MFCD00003571 [DBID]
38871_FLUKA [DBID]
AI3-20801 [DBID]
D138207_ALDRICH [DBID]
FEMA No. 2387 [DBID]
NSC 15333 [DBID]
NSC15333 [DBID]
PubChem Substance ID 24848183 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1255 (estimated with error: 57) NIST Spectra mainlib_236832, replib_4456, replib_114567, replib_188141
    • Retention Index (Normal Alkane):

      1233 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 89747; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1230 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 25 m; Column type: Capillary; CAS no: 89747; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.39 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
      1809 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 89747; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1822 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column length: 60 m; Column type: Capillary; CAS no: 89747; Active phase: DB-Wax; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Weyerstahl, P.; Marschall, H.; Weirauch, M.; Thefeld, K.; Surburg, H., Constituents of commercial Labdanum oil, Flavour Fragr. J., 13, 1998, 295-318.) NIST Spectra nist ri
    • Retention Index (Linear):

      1221.4 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 300 C; CAS no: 89747; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zeng, Y.-X.; Zhao, C.-X.; Liang, Y.-Z.; Yang, H.; Fang, H.-Z.; Yi, L.-Z.; Zeng, Z.-D., Comparative analysis of volatile components from Clematis species growing in China, Anal. Chim. Acta., 595, 2007, 328-339.) NIST Spectra nist ri
      1861 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 60 min; CAS no: 89747; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Shiratsuchi, H.; Nakada, Y.; Wu, Y.; Osajima, Y., Identification and sensory characterization of volatile flavor compounds in sesame seed oil, J. Agric. Food Chem., 44, 1996, 3909-3912.) NIST Spectra nist ri
      1876 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 230 C; CAS no: 89747; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shimoda, M.; Wu, Y.; Osajima, Y., Aroma compounds from aqueous solution of Haze (Rhus succedanea) honey determined by adsorptive column chromatography, J. Agric. Food Chem., 44, 1996, 3913-3918.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 231.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 100.0±0.0 °C
Index of Refraction: 1.510
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.59
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 61.47
ACD/KOC (pH 5.5): 663.64
ACD/LogD (pH 7.4): 2.66
ACD/BCF (pH 7.4): 61.47
ACD/KOC (pH 7.4): 663.64
Polar Surface Area: 17 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 153.5±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  25.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0811  (Modified Grain method)
    BP  (exp database):  228 deg C
    Subcooled liquid VP: 0.0816 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):  334.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  674.83 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-005  atm-m3/mole
   Group Method:   1.25E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.734E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -3.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7932
   Biowin2 (Non-Linear Model)     :   0.8328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6995  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4746  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4970
   Biowin6 (MITI Non-Linear Model):   0.5187
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6652
 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):  10.9 Pa (0.0816 mm Hg)
  Log Koa (Koawin est  ): 6.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76E-007 
       Octanol/air (Koa) model:  2.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.96E-006 
       Mackay model           :  2.21E-005 
       Octanol/air (Koa) model:  2.38E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4878 E-12 cm3/molecule-sec
      Half-Life =     0.857 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  123.7
      Log Koc:  2.092 

 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 = 0.592 (BCF = 3.904)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      58.26  hours   (2.428 days)
    Half-Life from Model Lake :      737.7  hours   (30.74 days)

 Removal In Wastewater Treatment:
    Total removal:               4.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.02  percent
    Total to Air:                0.68  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.864           20.6         1000       
   Water     20.2            900          1000       
   Soil      78.6            1.8e+003     1000       
   Sediment  0.281           8.1e+003     0          
     Persistence Time: 963 hr




                    

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