ChemSpider 2D Image | 5-tert-butylhemimellitene | C13H20

5-tert-butylhemimellitene

  • Molecular FormulaC13H20
  • Average mass176.298 Da
  • Monoisotopic mass176.156494 Da
  • ChemSpider ID60175

More details:






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

1,2,3-Trimethyl-5-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1,2,3-Triméthyl-5-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1,2,3-Trimethyl-5-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
202-648-1 [EINECS]
5-(1,1-Dimethylethyl)-1,2,3-trimethylbenzene
5-t-Butyl-1,2,3-trimethylbenzene
5-TERT-BUTYL-1,2,3-TRIMETHYLBENZENE
5-tert-butylhemimellitene
98-23-7 [RN]
Benzene, 5-(1,1-dimethylethyl)-1,2,3-trimethyl- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

36NBO9ZA2F [DBID]
UNII:36NBO9ZA2F [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      24/25 Alfa Aesar L05943
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L05943
  • Gas Chromatography
    • Retention Index (Kovats):

      1347 (estimated with error: 55) NIST Spectra mainlib_113607
      1307 (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: 98237; 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
    • Retention Index (Linear):

      1307 (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: 98237; 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: 237.5±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.2 mmHg at 25°C
Enthalpy of Vaporization: 45.5±0.8 kJ/mol
Flash Point: 91.8±14.5 °C
Index of Refraction: 1.489
Molar Refractivity: 59.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.29
ACD/LogD (pH 5.5): 4.96
ACD/BCF (pH 5.5): 3462.79
ACD/KOC (pH 5.5): 11888.18
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3462.79
ACD/KOC (pH 7.4): 11888.18
Polar Surface Area: 0 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 27.2±3.0 dyne/cm
Molar Volume: 204.9±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):  229.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0798  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.056
       log Kow used: 5.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-002  atm-m3/mole
   Group Method:   1.44E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.753E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.54  (KowWin est)
  Log Kaw used:  -0.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.657
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6437
   Biowin2 (Non-Linear Model)     :   0.6256
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3729  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2343  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3973
   Biowin6 (MITI Non-Linear Model):   0.2799
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0430
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9844
     BioHC Half-Life (days)     :   9.6469

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10 Pa (0.0752 mm Hg)
  Log Koa (Koawin est  ): 5.657
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.99E-007 
       Octanol/air (Koa) model:  1.11E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.08E-005 
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  8.91E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7987 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.488 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    :  5228
      Log Koc:  3.718 

 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 = 3.569 (BCF = 3708)
       log Kow used: 5.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0144 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.409  hours
    Half-Life from Model Lake :      126.7  hours   (5.279 days)

 Removal In Wastewater Treatment:
    Total removal:              93.31  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    74.97  percent
    Total to Air:               17.82  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.32            6.98         1000       
   Water     5.23            900          1000       
   Soil      58.4            1.8e+003     1000       
   Sediment  36              8.1e+003     0          
     Persistence Time: 1.42e+003 hr




                    

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