ChemSpider 2D Image | 1,3-Di-tert-butylbenzene | C14H22

1,3-Di-tert-butylbenzene

  • Molecular FormulaC14H22
  • Average mass190.324 Da
  • Monoisotopic mass190.172150 Da
  • ChemSpider ID120562

More details:

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

1,3-Di-tert-butylbenzene
1,3-Bis(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1,3-Bis(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1,3-Bis(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
1014-60-4 [RN]
2,4-DIMETHYLISOPROPYLBENZENE
Benzene, 1,3-bis(1,1-dimethylethyl)- [ACD/Index Name]
m-Di-tert-butylbenzene
MFCD00008830 [MDL number]
"1,3-DI-TERT-BUTYLBENZENE"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

272051_ALDRICH [DBID]
NSC243654 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B20290
  • Gas Chromatography

    • Retention Index (Kovats):

      1334 (estimated with error: 55) NIST Spectra mainlib_8175, replib_113898, replib_109671

    • Retention Index (Normal Alkane):

      1245 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C(2min)=>20C/min=>85C=>1C/min=>145C=>3C/min=>250C(30min); CAS no: 1014604; Active phase: CP-Sil5 CB MS; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Iraqi, R.; Vermeulen, C.; Benzekri, A.; Bouseta, A.; Collin, S., Screening for key odorants in Moroccan green olives by gas chromatography-olfactometry/aroma extract dilution analysis, J. Agric. Food Chem., 53, 2005, 1179-1184.) NIST Spectra nist ri
      1249 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 1014604; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985.) NIST Spectra nist ri
      1420 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 80 C; CAS no: 1014604; 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
      1426 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1014604; 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
      1427 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1014604; 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
      1436 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 1014604; 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
      1444 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 1014604; 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
      1454 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 1014604; 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
      1422.8 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; CAS no: 1014604; Active phase: Carbowax 20M; Carrier gas: He; Data type: Normal alkane RI; Authors: Riganakos, K.A.; Koller, W.D.; Ehlermann, D.A.E.; Bauer, B.; Kontominas, M.G., Effects of ionizing radiation on properties of monolayer and multilayer flexible food packaging materials, Radiat. Phys. Chem., 54, 1999, 527-540.) 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: 223.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 44.1±0.8 kJ/mol
Flash Point: 83.9±0.0 °C
Index of Refraction: 1.478
Molar Refractivity: 63.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.40
ACD/BCF (pH 5.5): 7461.78
ACD/KOC (pH 5.5): 20595.47
ACD/LogD (pH 7.4): 5.40
ACD/BCF (pH 7.4): 7461.78
ACD/KOC (pH 7.4): 20595.47
Polar Surface Area: 0 Å2
Polarizability: 25.0±0.5 10-24cm3
Surface Tension: 26.0±3.0 dyne/cm
Molar Volume: 222.8±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) =  5.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  229.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0797  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5327
       log Kow used: 5.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-002  atm-m3/mole
   Group Method:   2.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.747E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.81  (KowWin est)
  Log Kaw used:  0.167  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.643
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2891
   Biowin2 (Non-Linear Model)     :   0.0415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3543  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3165
   Biowin6 (MITI Non-Linear Model):   0.1717
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6915
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3415
     BioHC Half-Life (days)     :  21.9547

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10 Pa (0.0751 mm Hg)
  Log Koa (Koawin est  ): 5.643
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E-007 
       Octanol/air (Koa) model:  1.08E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.4E-005 
       Octanol/air (Koa) model:  8.63E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.4678 E-12 cm3/molecule-sec
      Half-Life =     1.022 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.262 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8426
      Log Koc:  3.926 

 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 = 3.775 (BCF = 5960)
       log Kow used: 5.81 (estimated)

 Volatilization from Water:
    Henry LC:  0.0256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.439  hours
    Half-Life from Model Lake :      131.4  hours   (5.474 days)

 Removal In Wastewater Treatment:
    Total removal:              94.75  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    77.04  percent
    Total to Air:               17.18  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.722           24.5         1000       
   Water     4.19            900          1000       
   Soil      48.7            1.8e+003     1000       
   Sediment  46.3            8.1e+003     0          
     Persistence Time: 1.7e+003 hr

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