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ChemSpider 2D Image | 2-Ethyl-1,3,5-trimethylbenzene | C11H16

2-Ethyl-1,3,5-trimethylbenzene

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID454414

More details:

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

2-Ethyl-1,3,5-trimethylbenzene [ACD/IUPAC Name]
2-Éthyl-1,3,5-triméthylbenzène [French] [ACD/IUPAC Name]
2-Ethyl-1,3,5-trimethylbenzol [German] [ACD/IUPAC Name]
Benzene, 1,3,5-trimethyl-2-ethyl
Benzene, 2-ethyl-1,3,5-trimethyl- [ACD/Index Name]
1,3,5-trimethyl-2-ethylbenzene
1-ethynyl-mesitylene
3982-67-0 [RN]
Aethylmesitylen

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

  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1182.8 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 52 m; Column type: Capillary; Start T: 100 C; CAS no: 3982670; Active phase: OV-1; Carrier gas: N2; Phase thickness: 0.38 um; Data type: Kovats RI; Authors: Matisova, E.; Kuran, P., Reproducibility of retention indices measurement of alkylbenzenes on crosslinked methyl silicone phase fused silica capillaries, Chromatographia, 30(5/6), 1990, 328-332.) NIST Spectra nist ri
      1182.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 52 m; Column type: Capillary; Start T: 100 C; CAS no: 3982670; Active phase: OV-1; Carrier gas: H2; Phase thickness: 0.38 um; Data type: Kovats RI; Authors: Matisova, E.; Kuran, P., Reproducibility of retention indices measurement of alkylbenzenes on crosslinked methyl silicone phase fused silica capillaries, Chromatographia, 30(5/6), 1990, 328-332.) NIST Spectra nist ri
      1183.9 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 3982670; Active phase: PONA; Carrier gas: H2; Phase thickness: 0.5 um; Data type: Kovats RI; Authors: Matisova, E.; Kuran, P., Reproducibility of retention indices measurement of alkylbenzenes on crosslinked methyl silicone phase fused silica capillaries, Chromatographia, 30(5/6), 1990, 328-332.) NIST Spectra nist ri
      1183 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 3982670; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Matisova, E.; Kovacicova, E.; Ha, P.T.; Kolek, E.; Engewald, W., Identification of alkylbenzenes up to C12 by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations, J. Chromatogr., 475, 1989, 113-123., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 278 m; Column type: Capillary; Start T: 100 C; CAS no: 3982670; Active phase: OV-101; Carrier gas: H2; Data type: Kovats RI; Authors: Matisova, E.; Rukriglova, M.; Krupcik, J.; Kovacicova, E.; Holotik, S., Identification of alkylbenzenes up to C12 by capillary gas chromatography and combined gas chromatography-mass spectrometry. I. OV-101 as stationary phase, J. Chromatogr., 455, 1988, 301-309.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1176 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 52 m; Column type: Capillary; Description: 70 - 160 C at 1.5 deg/min; 160 - 280 C at 15 deg/min 15 min at 280 C; CAS no: 3982670; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.38 um; Data type: Normal alkane RI; Authors: Matisova, E.; Juranyiova, E.; Kuran, P.; Brandsteterova, E.; Kocan, A.; Holotik, S., Analysis of multicomponent mixtures by high-resolution capillary gas chromatography and combined gas chromatography-mass spectrometry. I. Aromatics in a hydrocarbon matrix, J. Chromatogr., 552, 1991, 301-312.) NIST Spectra nist ri
      1181 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 3982670; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Papazova, D.I.; Pankova, M.C., Identification of individual aromatic hydrocarbons in kerosene fraction (b.p. 150-250 ), J. Chromatogr., 105, 1975, 411-414.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 212.1±35.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.0±0.8 kJ/mol
Flash Point: 75.0±14.5 °C
Index of Refraction: 1.500
Molar Refractivity: 50.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.59
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1500.15
ACD/KOC (pH 5.5): 6532.44
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1500.15
ACD/KOC (pH 7.4): 6532.44
Polar Surface Area: 0 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.9±3.0 dyne/cm
Molar Volume: 171.1±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) =  4.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  6.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.212  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.884
       log Kow used: 4.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8421 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-002  atm-m3/mole
   Group Method:   1.09E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.245E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.67  (KowWin est)
  Log Kaw used:  -0.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.033
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8956
   Biowin2 (Non-Linear Model)     :   0.9613
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5722  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3597  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3566
   Biowin6 (MITI Non-Linear Model):   0.3324
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6715
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6810
     BioHC Half-Life (days)     :   4.7978

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 5.033
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  2.65E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  2.12E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7742 E-12 cm3/molecule-sec
      Half-Life =     0.244 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.932 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2292
      Log Koc:  3.360 

 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 = 2.898 (BCF = 791.5)
       log Kow used: 4.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.0109 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.308  hours
    Half-Life from Model Lake :      116.4  hours   (4.848 days)

 Removal In Wastewater Treatment:
    Total removal:              88.62  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    46.95  percent
    Total to Air:               41.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.531           5.86         1000       
   Water     9.11            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  10              8.1e+003     0          
     Persistence Time: 861 hr

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