ChemSpider 2D Image | TERT-BUTYLTOLUENE | C11H16

TERT-BUTYLTOLUENE

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID31083

More details:

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

1074-92-6 [RN]
1-Methyl-2-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1-Méthyl-2-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1-Methyl-2-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1-Methyl-2-tert-butylbenzene
1-tert-Butyl-2-methylbenzene
2-tert-Butyltoluene
Benzene, 1- (1,1-dimethylethyl)-2-methyl-
Benzene, 1-(1,1-dimethylethyl)-2-methyl- [ACD/Index Name]
o-tert-Butyltoluene
More...

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

NSC23694 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/22-36/37-51/53 Alfa Aesar H33036
      6.1 Alfa Aesar H33036
      9-26-36-57-60 Alfa Aesar H33036
      H302-H332-H319-H335-H411 Alfa Aesar H33036
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar H33036
      Warning Alfa Aesar H33036
  • Gas Chromatography

    • Retention Index (Kovats):

      1121 (estimated with error: 55) NIST Spectra mainlib_291508, replib_158541
      1122.8 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Description: 5C(10min)=>5C/min=>50C(48min)=>1.5C/min=>195C(91min); CAS no: 1074926; Active phase: Petrocol DH-100; Carrier gas: He; Data type: Kovats RI; Authors: Haagen-Smit Laboratory, Procedure for the detailed hydrocarbon analysis of gasolines by single column high efficiency (capillary) column gas chromatography, SOP NO. MLD 118, Revision No. 1.1, California Environmental Protection Agency, Air Resources Board, El Monte, California, 1997, 22.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 110 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 1074926; Active phase: OV-101; Carrier gas: He; Phase thickness: 0.20 um; Data type: Kovats RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Characterizing petroleum- and shale-derived jet fuel distillates via temperature-programmed Kovats indices, J. Chromatogr., 253, 1982, 179-198.) NIST Spectra nist ri
      1088.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 86 C; CAS no: 1074926; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302.) NIST Spectra nist ri
      1090.9 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 96 C; CAS no: 1074926; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Macak, J.; Nabivach, V.; Buryan, P.; Sindler, S., Dependence of retention indices of alkylbenzenes on their molecular structure, J. Chromatogr., 234, 1982, 285-302.) NIST Spectra nist ri

    • Retention Index (Linear):

      1113.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 1074926; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Martos, P.A.; Saraullo, A.; Pawliszyn, J., Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air, Anal. Chem., 69, 1997, 402-408.) NIST Spectra nist ri
      1117.2 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 220 C; End time: 8 min; Start time: 0.5 min; CAS no: 1074926; Active phase: PONA; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Martos, P.A.; Saraullo, A.; Pawliszyn, J., Estimation of air/coating distribution coefficients for solid phase microextraction using retention indexes from linear temperature-programmed capillary gas chromatography. Application to the sampling and analysis of total petroleum hydrocarbons in air, Anal. Chem., 69, 1997, 402-408.) NIST Spectra nist ri
      1115 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 108 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 35 C; End T: 200 C; CAS no: 1074926; Active phase: OV-101; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Hayes, P.C., Jr.; Pitzer, E.W., Kovats indices as a tool in characterizing hydrocarbon fuels in temperature programmed glass capillary gas chromatography. Part 1. Qualitative identification, Inhouse rpt. for Air Force Wright Aeronautical Labs., Air Force Wright Aeronautical Labs., Wright-Patterson AFB, Ohio, 1981, 75.) 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: 190.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.9±0.8 kJ/mol
Flash Point: 61.4±7.1 °C
Index of Refraction: 1.486
Molar Refractivity: 49.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.37
ACD/LogD (pH 5.5): 4.44
ACD/BCF (pH 5.5): 1404.44
ACD/KOC (pH 5.5): 6231.33
ACD/LogD (pH 7.4): 4.44
ACD/BCF (pH 7.4): 1404.44
ACD/KOC (pH 7.4): 6231.33
Polar Surface Area: 0 Å2
Polarizability: 19.6±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 172.4±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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.24
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.627 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-002  atm-m3/mole
   Group Method:   1.25E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.084E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -0.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5477
   Biowin2 (Non-Linear Model)     :   0.4397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5846  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4119  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4143
   Biowin6 (MITI Non-Linear Model):   0.3754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4904
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9945
     BioHC Half-Life (days)     :   9.8748

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  69.2 Pa (0.519 mm Hg)
  Log Koa (Koawin est  ): 4.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  1.1E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-006 
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  8.79E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7444 E-12 cm3/molecule-sec
      Half-Life =     1.586 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1952
      Log Koc:  3.291 

 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 = 2.726 (BCF = 532.5)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  0.0125 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.299  hours
    Half-Life from Model Lake :      116.3  hours   (4.845 days)

 Removal In Wastewater Treatment:
    Total removal:              88.34  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    36.93  percent
    Total to Air:               51.20  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.02            38.1         1000       
   Water     10.6            900          1000       
   Soil      79.2            1.8e+003     1000       
   Sediment  7.12            8.1e+003     0          
     Persistence Time: 739 hr

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