TERT-BUTYLTOLUENE C11H16 structure

Flashcard maker : Alden Wolfe

Molecular Formula C11H16
Average mass 148.245 Da
Density 0.9±0.1 g/cm3
Boiling Point 190.3±10.0 °C at 760 mmHg
Flash Point 61.4±7.1 °C
Molar Refractivity 49.5±0.3 cm3
Polarizability 19.6±0.5 10-24cm3
Surface Tension 27.0±3.0 dyne/cm
Molar Volume 172.4±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -50 °C Jean-Claude Bradley Open Melting Point Dataset 13910
    • Experimental Gravity:

      0.89 g/mL Alfa Aesar H33036
      0.89 g/l Fluorochem 334675
  • 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

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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