ChemSpider 2D Image | 3-Phenylpentane | C11H16

3-Phenylpentane

  • Molecular FormulaC11H16
  • Average mass148.245 Da
  • Monoisotopic mass148.125198 Da
  • ChemSpider ID13871

More details:

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

(1-Ethylpropyl)benzene
(1-ETHYL-PROPYL)-BENZENE
(PENTAN-3-YL)BENZENE
1196-58-3 [RN]
2Y2&R [WLN]
3-Pentanylbenzene [ACD/IUPAC Name]
3-Pentanylbenzène [French] [ACD/IUPAC Name]
3-Pentanylbenzol [German] [ACD/IUPAC Name]
3-Phenylpentane
Benzene, (1-ethylpropyl)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 98354 [DBID]
NSC98354 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1127 (estimated with error: 55) NIST Spectra mainlib_232484, replib_4443, replib_60864, replib_114041
      1082 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Start T: 100 C; CAS no: 1196583; Active phase: OV-101; Data type: Kovats RI; Authors: Engewald, W.; Topalova, I.; Petsev, N.; Dimitrov, Chr., Structure-Retention Correlations of Hydrocarbons in GLC and GSC. Alkenylbenzenes, Chromatographia, 23(8), 1987, 561-565.) NIST Spectra nist ri
      1071 (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: 1196583; 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
      1280.7 (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: 1196583; 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):

      1077 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 1196583; 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
      1076 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1196583; 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
      1090 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; CAS no: 1196583; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Bonchev, D.; Mekenjan, Ov.; Protic, G.; Trinajstic, N., Application of Topological Indices to Gas Chromatographic Data: Calculation of the Retention Indices of Isomeric Alkylbenzenes, J. Chromatogr., 176, 1979, 149-156.) NIST Spectra nist ri
      1281 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 90 C; CAS no: 1196583; 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
      1268 (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: 1196583; 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):

      1071 (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: 1196583; 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: 187.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.2 mmHg at 25°C
Enthalpy of Vaporization: 40.6±0.8 kJ/mol
Flash Point: 60.6±8.5 °C
Index of Refraction: 1.488
Molar Refractivity: 49.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1315.87
ACD/KOC (pH 5.5): 5947.46
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1315.87
ACD/KOC (pH 7.4): 5947.46
Polar Surface Area: 0 Å2
Polarizability: 19.7±0.5 10-24cm3
Surface Tension: 29.4±3.0 dyne/cm
Molar Volume: 172.5±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) =  4.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -22.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.67  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  187.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  12.69
       log Kow used: 4.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0331 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:   2.45E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.030E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.43  (KowWin est)
  Log Kaw used:  -0.121  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.551
      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)    :   0.4021
   Biowin6 (MITI Non-Linear Model):   0.5017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3886
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1598
     BioHC Half-Life (days)     :  14.4493

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  81.2 Pa (0.609 mm Hg)
  Log Koa (Koawin est  ): 4.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.69E-008 
       Octanol/air (Koa) model:  8.73E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-006 
       Mackay model           :  2.96E-006 
       Octanol/air (Koa) model:  6.98E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.1932 E-12 cm3/molecule-sec
      Half-Life =     1.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.592 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.15E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3051
      Log Koc:  3.484 

 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 = 2.712 (BCF = 515.3)
       log Kow used: 4.43 (estimated)

 Volatilization from Water:
    Henry LC:  0.0245 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.272  hours
    Half-Life from Model Lake :        116  hours   (4.832 days)

 Removal In Wastewater Treatment:
    Total removal:              93.13  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    33.96  percent
    Total to Air:               59.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.44            25.2         1000       
   Water     17.8            360          1000       
   Soil      72              720          1000       
   Sediment  5.82            3.24e+003    0          
     Persistence Time: 346 hr

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