ChemSpider 2D Image | 4-t-butyl-o-xylene | C12H18

4-t-butyl-o-xylene

  • Molecular FormulaC12H18
  • Average mass162.271 Da
  • Monoisotopic mass162.140854 Da
  • ChemSpider ID73889

More details:






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

1,2-Dimethyl-4-(2-methyl-2-propanyl)benzene [ACD/IUPAC Name]
1,2-Diméthyl-4-(2-méthyl-2-propanyl)benzène [French] [ACD/IUPAC Name]
1,2-Dimethyl-4-(2-methyl-2-propanyl)benzol [German] [ACD/IUPAC Name]
4-t-butyl-o-xylene
4-tert-Butyl-1,2-dimethylbenzene
4-tert-Butyl-o-xylene
7397-06-0 [RN]
Benzene, 4-(1,1-dimethylethyl)-1,2-dimethyl- [ACD/Index Name]
1,2-Dimethyl-4-tert-butylbenzene
1-tert-Butyl-3,4-dimethylbenzene
More...

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

425141_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37-60 Alfa Aesar L08552
      36/37/38 Alfa Aesar L08552
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L08552
      H315-H319-H335 Alfa Aesar L08552
      IRRITANT Matrix Scientific 098713
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar L08552
      Warning Alfa Aesar L08552
  • Gas Chromatography
    • Retention Index (Kovats):

      1234 (estimated with error: 55) NIST Spectra mainlib_125080
      1192 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 7397060; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Matisova, E.; Kovacicova, E.; Ha, P.T.; Kolek, E.; Engewald, W., Identification of alkylbenzenes up to C12 by capillary gas chromatography-mass spectrometry. II. Retention indices on OV-101 columns and retention-molecular structure correlations, J. Chromatogr., 475, 1989, 113-123.) NIST Spectra nist ri
      1425 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.2 mm; Column length: 100 m; Column type: Capillary; Start T: 90 C; CAS no: 7397060; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: Doring, C.E.; Estel, D.; Fischer, R., Kapillar-gaschromatographische Charakterisierung von C10-bis C12-Aromaten, J. Prakt. Chem., 316, 1974, 1-12.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1425 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 7397060; 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: 7397060; 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
    • Retention Index (Linear):

      1205 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 180 C; CAS no: 7397060; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Isidorov, V.A.; Krajewska, U.; Dubis, E.N.; Jdanova, M.A., Partition coefficients of alkyl aromatic hydrocarbons and esters in a hexane-acetonitrile system, J. Chromatogr. A, 923, 2001, 127-136.) 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: 216.3±20.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.4±0.8 kJ/mol
Flash Point: 78.3±7.3 °C
Index of Refraction: 1.487
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.83
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2650.55
ACD/KOC (pH 5.5): 9817.91
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2650.55
ACD/KOC (pH 7.4): 9817.91
Polar Surface Area: 0 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 188.7±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) =  5.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  210.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.211  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.609
       log Kow used: 5.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4495 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-002  atm-m3/mole
   Group Method:   1.34E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.248E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.00  (KowWin est)
  Log Kaw used:  -0.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.161
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5957
   Biowin2 (Non-Linear Model)     :   0.5338
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4787  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3231  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4058
   Biowin6 (MITI Non-Linear Model):   0.3259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7667
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9895
     BioHC Half-Life (days)     :   9.7602

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  26 Pa (0.195 mm Hg)
  Log Koa (Koawin est  ): 5.161
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-007 
       Octanol/air (Koa) model:  3.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-006 
       Mackay model           :  9.23E-006 
       Octanol/air (Koa) model:  2.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.5212 E-12 cm3/molecule-sec
      Half-Life =     0.737 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.839 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3162
      Log Koc:  3.500 

 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 = 3.148 (BCF = 1405)
       log Kow used: 5.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.0134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.356  hours
    Half-Life from Model Lake :      121.6  hours   (5.067 days)

 Removal In Wastewater Treatment:
    Total removal:              91.65  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    58.72  percent
    Total to Air:               32.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             17.7         1000       
   Water     7.57            900          1000       
   Soil      74              1.8e+003     1000       
   Sediment  17.3            8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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