ChemSpider 2D Image | 3,5-Dimethylcumene | C11H16

3,5-Dimethylcumene

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID19608

More details:

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

1,3-Dimethyl-5-(1-methylethyl)benzene
1,3-dimethyl-5-(propan-2-yl)benzene
1-Isopropyl-3,5-dimethylbenzene [ACD/IUPAC Name]
1-Isopropyl-3,5-diméthylbenzène [French] [ACD/IUPAC Name]
1-isopropyl-3,5-dimethylbenzene|5-ISOPROPYL-META-XYLENE
1-Isopropyl-3,5-dimethylbenzol [German] [ACD/IUPAC Name]
1Y1&R C1 E1 [WLN]
3,5-Dimethylcumene
4706-90-5 [RN]
5-Isopropyl-m-xylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 89744 [DBID]
NSC89744 [DBID]
PH3462VF2X [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1155 (estimated with error: 55) NIST Spectra mainlib_118579, replib_4438
      1094 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Start T: 60 C; CAS no: 4706905; Active phase: HP-1; Carrier gas: N2; Data type: Kovats RI; Authors: Zhang, M.J.; Li, S.D.; Chen, B.J., Compositional studies of high-temperature coal tar by GC/FTIR analysis of light oil fractions, Chromatographia, 33(3/4), 1992, 138-146.) NIST Spectra nist ri
      1103 (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: 4706905; 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., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 278 m; Column type: Capillary; Start T: 100 C; CAS no: 4706905; Active phase: OV-101; Carrier gas: H2; Data type: Kovats RI; Authors: Matisova, E.; Rukriglova, M.; Krupcik, J.; Kovacicova, E.; Holotik, S., Identification of alkylbenzenes up to C12 by capillary gas chromatography and combined gas chromatography-mass spectrometry. I. OV-101 as stationary phase, J. Chromatogr., 455, 1988, 301-309.) NIST Spectra nist ri
      1330.8 (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: 4706905; 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
      1364.3 (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: 4706905; 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
      1377.9 (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: 4706905; 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):

      1108 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 4706905; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Protic, G.; Svob, V.; Deur-Siftar, D., Mass spectrometric and gas chromatographic data in hydrocarbon analyse, Sci. Papers of the Prague Institute of Chem. Technol., D42, 1980, 139-147.) NIST Spectra nist ri
      1113 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.50 mm; Column length: 40 m; Column type: Capillary; Start T: 120 C; CAS no: 4706905; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Protic, G.; Svob, V.; Deur-Siftar, D., Mass spectrometric and gas chromatographic data in hydrocarbon analyse, Sci. Papers of the Prague Institute of Chem. Technol., D42, 1980, 139-147.) NIST Spectra nist ri
      1105 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Start T: 130 C; CAS no: 4706905; Active phase: Squalane; Carrier gas: N2; Data type: Normal alkane RI; Authors: Papazova, D.I.; Pankova, M.C., Identification of individual aromatic hydrocarbons in kerosene fraction (b.p. 150-250 ), J. Chromatogr., 105, 1975, 411-414.) NIST Spectra nist ri
      1332 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 4706905; 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
      1364 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 4706905; 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
      1374 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 120 C; CAS no: 4706905; 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
      1385 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 140 C; CAS no: 4706905; 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
      1393 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column length: 50 m; Column type: Capillary; Start T: 160 C; CAS no: 4706905; 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
      1331 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 4706905; 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.) 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: 193.9±20.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 41.3±0.8 kJ/mol
Flash Point: 62.7±7.3 °C
Index of Refraction: 1.494
Molar Refractivity: 50.1±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.48
ACD/LogD (pH 5.5): 4.50
ACD/BCF (pH 5.5): 1552.20
ACD/KOC (pH 5.5): 6693.90
ACD/LogD (pH 7.4): 4.50
ACD/BCF (pH 7.4): 1552.20
ACD/KOC (pH 7.4): 6693.90
Polar Surface Area: 0 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 28.5±3.0 dyne/cm
Molar Volume: 172.1±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -10.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.384  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  10.17
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.5314 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.28E-002  atm-m3/mole
   Group Method:   1.41E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.365E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -0.281  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8410
   Biowin2 (Non-Linear Model)     :   0.9331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6470  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4283  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3697
   Biowin6 (MITI Non-Linear Model):   0.3827
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4343
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0169
     BioHC Half-Life (days)     :  10.3969

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  46.8 Pa (0.351 mm Hg)
  Log Koa (Koawin est  ): 4.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.41E-008 
       Octanol/air (Koa) model:  1.63E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.32E-006 
       Mackay model           :  5.13E-006 
       Octanol/air (Koa) model:  1.3E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.0734 E-12 cm3/molecule-sec
      Half-Life =     0.314 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.767 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.72E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2144
      Log Koc:  3.331 

 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 = 2.799 (BCF = 628.9)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.0141 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.293  hours
    Half-Life from Model Lake :      116.2  hours   (4.842 days)

 Removal In Wastewater Treatment:
    Total removal:              89.83  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    40.24  percent
    Total to Air:               49.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.814           7.53         1000       
   Water     10.4            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  8.58            8.1e+003     0          
     Persistence Time: 751 hr

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