ChemSpider 2D Image | 1-Hexyl-4-methylbenzene | C13H20

1-Hexyl-4-methylbenzene

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID452870

More details:






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

1-Hexyl-4-methylbenzene [ACD/IUPAC Name]
1-Hexyl-4-méthylbenzène [French] [ACD/IUPAC Name]
1-Hexyl-4-methylbenzol [German] [ACD/IUPAC Name]
1-Methyl-4-n-hexylbenzene
Benzene, 1-hexyl-4-methyl- [ACD/Index Name]
1595-01-3 [RN]
1-ETH-1-YNYL-4-HEXYLBENZENE
1-Ethynyl-4-hexylbenzene [ACD/IUPAC Name]
1-Ethynyl-4-hexyl-benzene
79887-11-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography
    • Retention Index (Kovats):

      1404 (estimated with error: 55) NIST Spectra mainlib_78302
      1333 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 1595013; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L., Molekulstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten hoherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie, Chromatographia, 9(11), 1976, 540-547.) NIST Spectra nist ri
      1579.6 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.23 mm; Column length: 100 m; Column type: Capillary; Start T: 100 C; CAS no: 1595013; Active phase: Carbowax 20M; Carrier gas: N2; Data type: Kovats RI; Authors: Engewald, W.; Wennrich, L., Molekulstruktur und Retentionsverhalten. VIII. Zum Retentionsverhalten hoherer Alkylbenzole bei der Gas-Verteilungs-Chromatographie, Chromatographia, 9(11), 1976, 540-547.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1571 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 1595013; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Sutter, J.M.; Peterson, T.A.; Jurs, P.C., Prediction of gas chromatographic retention indices of alkylbenzenes, Anal. Chim. Acta., 342, 1997, 113-122., Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 1595013; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Ivanciuc, O.; Ivanciuc, T.; Klein, D.J.; Seitz, W.A.; Balaban, A.T., Quantitative structure-retention relationships for gas chromatographic retention indices of alkylbenzenes with molecular graph descriptors, SAR & QSAR Environ. Res., 11, 2001, 419-452.) NIST Spectra nist ri
      1589 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 1595013; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1601 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1595013; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1615 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 1595013; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1629 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 1595013; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) NIST Spectra nist ri
      1643 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 1595013; Active phase: PEG-40M; Data type: Normal alkane RI; Authors: Nesterov, I.A.; Nesterova, T.N.; Pimerzin, A.A.; Tsvetkov, V.S., Thermodynamics of alkylbenzene sorption and evaporation. IV. Enthalpies of evaporation and thermodynamics chracteristics of sorption by stationary phases OV-101 and PEG-40M, Izvestia vysshikh uchebnykh zavedenii. Khimia i khimicheskaia tekhnologia (Chemistry and chemical technology), 43(4), 2000, 39-45.) 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: 245.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.2 mmHg at 25°C
Enthalpy of Vaporization: 46.3±0.8 kJ/mol
Flash Point: 98.0±7.1 °C
Index of Refraction: 1.490
Molar Refractivity: 59.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.80
ACD/LogD (pH 5.5): 5.37
ACD/BCF (pH 5.5): 7151.16
ACD/KOC (pH 5.5): 19978.08
ACD/LogD (pH 7.4): 5.37
ACD/BCF (pH 7.4): 7151.16
ACD/KOC (pH 7.4): 19978.08
Polar Surface Area: 0 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 30.5±3.0 dyne/cm
Molar Volume: 204.6±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) =  5.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  16.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0308  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.059
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.55524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-002  atm-m3/mole
   Group Method:   3.79E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.747E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  0.045  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.495
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8814
   Biowin2 (Non-Linear Model)     :   0.9708
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9582  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7254  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4043
   Biowin6 (MITI Non-Linear Model):   0.4592
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3325
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9568
     BioHC Half-Life (days)     :   9.0530

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4 Pa (0.03 mm Hg)
  Log Koa (Koawin est  ): 5.495
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-007 
       Octanol/air (Koa) model:  7.67E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.71E-005 
       Mackay model           :  6E-005 
       Octanol/air (Koa) model:  6.14E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.0416 E-12 cm3/molecule-sec
      Half-Life =     0.820 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.842 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.35E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9705
      Log Koc:  3.987 

 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 = 3.568 (BCF = 3700)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0379 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.375  hours
    Half-Life from Model Lake :      126.3  hours   (5.264 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              95.96  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    67.40  percent
    Total to Air:               28.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.72            19.7         1000       
   Water     9.71            360          1000       
   Soil      55.4            720          1000       
   Sediment  33.2            3.24e+003    0          
     Persistence Time: 598 hr




                    

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