ChemSpider 2D Image | 2-Ethyl-4,5-dimethylphenol | C10H14O

2-Ethyl-4,5-dimethylphenol

  • Molecular FormulaC10H14O
  • Average mass150.218 Da
  • Monoisotopic mass150.104462 Da
  • ChemSpider ID216635

More details:






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

2-Ethyl-4,5-dimethylphenol [ACD/IUPAC Name] [Wiki]
2-Ethyl-4,5-dimethylphenol [German] [ACD/IUPAC Name]
2-Éthyl-4,5-diméthylphénol [French] [ACD/IUPAC Name]
6-Ethyl-3,4-dimethylphenol
Phenol, 2-ethyl-4,5-dimethyl- [ACD/Index Name]
"2-ETHYL-4,5-DIMETHYLPHENOL"
1-Hydroxy-3, 4-dimethyl-6-ethylbenzene
1-Hydroxy-3,4-dimethyl-6-ethylbenzene
2219-78-5 [RN]
25287-80-3 [RN]
More...

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

NSC62107 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1340 (estimated with error: 70) NIST Spectra mainlib_72167
      1313 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; Heat rate: 7 K/min; Start T: 50 C; End T: 320 C; CAS no: 2219785; Active phase: SE-30; Data type: Kovats RI; Authors: Medvedovskaya, I.I.; Tikhomirova, S.V.; Krasavina, T.D.; Gubkina, L.N., Comparison of results of chromatographic identification of complex mixtures of organic compounds, Proc. Omsk. Univ., 4, 1997, 34-36.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1305 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C =>3C/min =>175C =>15C/min => 300C (15min); CAS no: 2219785; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Touafek, O.; Nacer, A.; Kabouche, A.; Kabouche, Z., Analysis of the Essential Oil of Algerian Hypericum perfoliatum (L), Flavour Fragr. J., 20, 2005, 669-670., Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 45C=>3C/min =>175C =>15C/min=> 300C (15min); CAS no: 2219785; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Touafek, O.; Nacer, A.; Kabouce, A.; Kabouche, Z.; Bruneau, C., Chemical composition of the essential oil of Rosmarinus officinalis cultivated in the Algerian sahara, Chem. Nat. Compd. (Engl. Transl.), 40(1), 2004, 28-29, In original 25-26.) NIST Spectra nist ri
      1300 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 95 C; End T: 240 C; CAS no: 2219785; Active phase: DB-1; Carrier gas: N2; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Perez-Alonso, M.J.; Velasco-Negueruela, A.; Pala-Paul, J.; Sanz, J., Variations in the essential oil composition of Artemisia pedemontana gathered in Spain: chemotype camphor-1,8-cineole and chemotype davanone, Biochem. Syst. Ecol., 31, 2003, 77-84.) 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: 241.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.8±3.0 kJ/mol
Flash Point: 108.4±8.4 °C
Index of Refraction: 1.530
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 135.17
ACD/KOC (pH 5.5): 1166.54
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.11
ACD/KOC (pH 7.4): 1165.96
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 35.6±3.0 dyne/cm
Molar Volume: 153.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  51.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00722  (Modified Grain method)
    Subcooled liquid VP: 0.0127 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):  221.6
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  564.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-006  atm-m3/mole
   Group Method:   1.25E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.440E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -4.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.038
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9558
   Biowin2 (Non-Linear Model)     :   0.9711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4651  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3735
   Biowin6 (MITI Non-Linear Model):   0.3605
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2190
 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):  1.69 Pa (0.0127 mm Hg)
  Log Koa (Koawin est  ): 8.038
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.77E-006 
       Octanol/air (Koa) model:  2.68E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.4E-005 
       Mackay model           :  0.000142 
       Octanol/air (Koa) model:  0.00214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.4524 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.976 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000103 (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 = 2.107 (BCF = 128)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      575.3  hours   (23.97 days)
    Half-Life from Model Lake :       6379  hours   (265.8 days)

 Removal In Wastewater Treatment:
    Total removal:              16.97  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0861          1.95         1000       
   Water     17.8            900          1000       
   Soil      80.3            1.8e+003     1000       
   Sediment  1.83            8.1e+003     0          
     Persistence Time: 1.06e+003 hr




                    

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