ChemSpider 2D Image | 2-Methyl-3-phenylbutane | C11H16

2-Methyl-3-phenylbutane

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID88822

More details:

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

(1,2-Dimethylpropyl)benzene
(1,2-dimethylpropyl)benzene|(1,2-DIMETHYL-PROPYL)-BENZENE
(3-Methyl-2-butanyl)benzene [ACD/IUPAC Name]
(3-Méthyl-2-butanyl)benzène [French] [ACD/IUPAC Name]
(3-Methyl-2-butanyl)benzol [German] [ACD/IUPAC Name]
(3-Methylbutan-2-yl)benzene
2-Methyl-3-phenylbutane
2-phenyl-3-methylbutane
3-Methyl-2-phenylbutane
4481-30-5 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 112995 [DBID]
NSC112995 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1063 (estimated with error: 55) NIST Spectra mainlib_232483, replib_4435, replib_158146
      1069 (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: 4481305; 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
      1258.4 (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: 4481305; 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):

      1074 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 4481305; Active phase: Polydimethyl siloxane; Data type: Normal alkane RI; Authors: Cowley, M.; de Klerk, A.; Nel, R.J.J.; Rademan, J.D., Supporting information: alkylation of benzene with 1-pentene over solid phosphoric acid, Ind. Eng. Chem. Res., 45(22), 2006, 7399-7408.) NIST Spectra nist ri
      1079 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 4481305; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Vodenkova, N.N.; Leol'ko, A.S.; Nesterova, T.N.; Levanova, S.V., Kovats indices and normal boiling points of alkylbenzenes, Izv. Vyssh. Uchebn. Zaved. Khim. Khim. Tekhnol., 48(10), 2005, 33-39.) NIST Spectra nist ri
      1090.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 4481305; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1095.3 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 4481305; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      1068 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4481305; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Marinichev, A.N., Comparison of Topological and Dynamics Molecular Characteristics for Precalculation of Chromatographic Retention Parameters of Organic Compounds (in Russian), Zh. Struct. Khim., 42(5), 2001, 893-902, In original 893-902.) NIST Spectra nist ri
      1076 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 4481305; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Tsibulskaya, I.A., Group identification of organic compounds by gas-chromatographic retention indices and partition coefficients in the hexane-nitromethane system, Zh. Fiz. Khim., 71(2), 1997, 341-346.) NIST Spectra nist ri
      1092 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.25 mm; Column length: 52 m; Column type: Capillary; Description: 70 - 160 C at 1.5 deg/min; 160 - 280 C at 15 deg/min 15 min at 280 C; CAS no: 4481305; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.38 um; Data type: Normal alkane RI; Authors: Matisova, E.; Juranyiova, E.; Kuran, P.; Brandsteterova, E.; Kocan, A.; Holotik, S., Analysis of multicomponent mixtures by high-resolution capillary gas chromatography and combined gas chromatography-mass spectrometry. I. Aromatics in a hydrocarbon matrix, J. Chromatogr., 552, 1991, 301-312.) NIST Spectra nist ri
      1059 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 95.4 C; CAS no: 4481305; Active phase: Squalane; Carrier gas: H2; Data type: Normal alkane RI; Authors: Sojak, L.; Vigdergauz, M.S., Comparison of interpolation methods for the interpretation of retention data in gas chromatography, J. Chromatogr., 148(1), 1978, 159-167.) NIST Spectra nist ri
      1258 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 4481305; 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
      1264 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; Heat rate: 5 K/min; Start T: 70 C; End T: 150 C; End time: 999 min; Start time: 21 min; CAS no: 4481305; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Herain, J.; MRAVEC, D.; SCHNIERER, A., identification of the components of the reaction mixtures from transalkylation of the waste fraction of diisopropylbenzenes by capillary GC and GC-MS, Chem. Listy, 85(5), 1991, 535-538.) NIST Spectra nist ri

    • Retention Index (Linear):

      1069 (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: 4481305; 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, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 186.3±7.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.5±0.8 kJ/mol
Flash Point: 56.9±8.5 °C
Index of Refraction: 1.486
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.38
ACD/BCF (pH 5.5): 1259.54
ACD/KOC (pH 5.5): 5764.07
ACD/LogD (pH 7.4): 4.38
ACD/BCF (pH 7.4): 1259.54
ACD/KOC (pH 7.4): 5764.07
Polar Surface Area: 0 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 172.9±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  186.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -33.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.686  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  187 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.66
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.139 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.85E-002  atm-m3/mole
   Group Method:   2.94E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.128E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -0.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.481
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8597
   Biowin2 (Non-Linear Model)     :   0.9637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8187  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5702  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2530
   Biowin6 (MITI Non-Linear Model):   0.2824
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0912
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2211
     BioHC Half-Life (days)     :  16.6398

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  83.2 Pa (0.624 mm Hg)
  Log Koa (Koawin est  ): 4.481
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.61E-008 
       Octanol/air (Koa) model:  7.43E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.3E-006 
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  5.94E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.9002 E-12 cm3/molecule-sec
      Half-Life =     1.080 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.965 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.09E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2492
      Log Koc:  3.397 

 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 = 2.655 (BCF = 452.3)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.0294 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.267  hours
    Half-Life from Model Lake :      115.9  hours   (4.83 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    30.85  percent
    Total to Air:               62.97  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.14            25.9         1000       
   Water     19.3            360          1000       
   Soil      70.1            720          1000       
   Sediment  5.41            3.24e+003    0          
     Persistence Time: 318 hr

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