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ChemSpider 2D Image | (4E)-4-Nonene | C9H18

(4E)-4-Nonene

  • Molecular FormulaC9H18
  • Average mass126.239 Da
  • Monoisotopic mass126.140854 Da
  • ChemSpider ID4516607
  • Double-bond stereo - Double-bond stereo


More details:






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

(4E)-4-Nonene [ACD/IUPAC Name]
(4E)-4-Nonen [German] [ACD/IUPAC Name]
(4E)-4-Nonène [French] [ACD/IUPAC Name]
(4E)-Non-4-ene
218-595-2 [EINECS]
271-212-0 [EINECS]
4-Nonene [ACD/Index Name] [ACD/IUPAC Name]
4-Nonene, (4E)- [ACD/Index Name]
68526-55-6 [RN]
MFCD00009507 [MDL number]
More...

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

1733773 [DBID]
U5OC0PYC75 [DBID]
418358_ALDRICH [DBID]
AI3-28784 [DBID]
UNII:U5OC0PYC75 [DBID]
UNII-M0TB9RXK4B [DBID]
UNII-U5OC0PYC75 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      924 (estimated with error: 39) NIST Spectra mainlib_113507, mainlib_232152, replib_142587, replib_2464, replib_113904
      894 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 40 C; CAS no: 10405842; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      895 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 60 C; CAS no: 10405842; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      896 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 80 C; CAS no: 10405842; Active phase: OV-101; Data type: Kovats RI; Authors: Laub, R.J.; Purnell, J.H., Specific retention volumes, retention indices, and family-plot regressions of aliphatic, alicyclic, and aromatic hydrocarbon solutes with OV-101 poly (dimethylsiloxane) stationary phase, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 11, 1988, 649-660.) NIST Spectra nist ri
      897 (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: 110 C; CAS no: 10405842; Active phase: OV-101; Carrier gas: He; Data type: Kovats RI; Authors: Rang, S.; Kuningas, K.; Strenze, T.; Orav, A.; Eisen, O., Retention and Thermodynamics of Solution of n-Alkenes in OV-101, J. Chromatogr., 406, 1987, 75-80.) NIST Spectra nist ri
      885 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 10405842; Active phase: Squalane; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: Squalane; Data type: Kovats RI; Authors: Heinzen, V.E.F.; Soares, M.F.; Yunes, R.A., Semi-empirical topological method for the prediction of the chromatographic retention of cis- and trans-alkene isomers and alkanes, J. Chromatogr. A, 849, 1999, 495-506., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: Squalane; Data type: Kovats RI; Authors: Sojak, L.; Hrivnak, J.; Majer, P.; Janak, J., Capillary Gas Chromatography of Linear Alkenes on Squalane, Anal. Chem., 45(2), 1973, 293-302., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 86 C; CAS no: 10405842; Active phase: Squalane; Data type: Kovats RI; Authors: Sojak, L.; Hrivnak, J.; Majer, P.; Janak, J., Capillary Gas Chromatography of Linear Alkenes on Squalane, Anal. Chem., 45(2), 1973, 293-302.) NIST Spectra nist ri
      876 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont'eva, S.A.; Timofeeva, A.N., Gas-chromatographic method of determination of individual hydrocarbons in catalytic cracking gasolines, in Proceedings of All-Union Research Institute on Oil Processes. Vol.18, All-Union Research Institute on Oil Processes, Moscow, 1976, 30-53., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 120 m; Column type: Capillary; Start T: 55 C; CAS no: 10405842; Active phase: Squalane; Carrier gas: He; Data type: Kovats RI; Authors: Lulova, N.I.; Leont'eva, S.A.; Fedosova, A.K.; Kvasova, V.A., Individual composition of hydrocarbons in naphthas from secondary processes, Chem. Technol. Fuels Oils (Engl. Transl.), 11(1/2), 1975, 59-64.) NIST Spectra nist ri
      886 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 200 m; Column type: Capillary; Start T: 115 C; CAS no: 10405842; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Bucinska, A., Open tubular column gas chromatography of dehydrogenation products of C6-C10 n-alkanes. Separation and identification of mixtures of C6-C10 straight-chain alkanes, alkenes and aromatics, J. Chromatogr., 51, 1970, 75-82., Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Capillary; Start T: 115 C; CAS no: 10405842; Active phase: Squalane; Data type: Kovats RI; Authors: Sojak, L.; Hrivnak, J.; Majer, P.; Janak, J., Capillary Gas Chromatography of Linear Alkenes on Squalane, Anal. Chem., 45(2), 1973, 293-302.) NIST Spectra nist ri
      885.1 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: Squalane; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      890.7 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: Apiezon L; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      892.4 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 45 m; Column type: Capillary; Start T: 120 C; CAS no: 10405842; Active phase: Apiezon L; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      884.8 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 200 m; Column type: Capillary; Start T: 86 C; CAS no: 10405842; Active phase: Squalane; Carrier gas: N2; Data type: Kovats RI; Authors: Sojak, L.; Bucinska, A., Open tubular column gas chromatography of dehydrogenation products of C6-C10 n-alkanes. Separation and identification of mixtures of C6-C10 straight-chain alkanes, alkenes and aromatics, J. Chromatogr., 51, 1970, 75-82.) NIST Spectra nist ri
      947 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: PEG-20M; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      948 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 70 C; CAS no: 10405842; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      952 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 100 C; CAS no: 10405842; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 80 C; CAS no: 10405842; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      953 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Capillary; Start T: 110 C; CAS no: 10405842; Active phase: PEG 4000; Data type: Kovats RI; Authors: Rang, S.A.; Orav, A.E.; Kuningas, K.R.; Meister, A.E.; Strense, T.V.; Eisen, O.G., Gas-Chromatographic Characteristics of unsaturated hydrocarbons, Academy of Sciences of Estonia SSR, Tallinn, Estonia SSR, 1988, 208.) NIST Spectra nist ri
      948.5 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 70 C; CAS no: 10405842; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 70 C; CAS no: 10405842; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
      951.8 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 10405842; Active phase: PEG 4000; Data type: Kovats RI; Authors: Orav, A.; Eisen, O., The retention indexes for alkenes, alkynes and cyclenes on capillary columns, Izv. Akad. Nauk Est. SSR, Khim. Geol., 21(1), 1972, 39-47., Program type: Isothermal; Col... (show more) umn class: Standard polar; Column diameter: 0.25 mm; Column length: 80 m; Column type: Capillary; Start T: 80 C; CAS no: 10405842; Active phase: Polyethylene Glycol 4000; Data type: Kovats RI; Authors: Eisen, O.; Orav, A.; Rang, S., Identifizierung von Normal-Alkenen, Cyclopentenen und -Hexenen mittels Kapillar-Gas-Chromatographie. Identification des alcenes, cyclopentenes et -hexenes a l'aide de la chromatogrpahie en phase gazeuse sur colonne capillaire, Chromatographia, 5, 1972, 229-239.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      891.4 (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: 10405842; 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
      903.5 (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: 10405842; 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
    • Retention Index (Linear):

      895 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 100 m; Column type: Capillary; Heat rate: 1 K/min; Start T: 30 C; End T: 220 C; CAS no: 10405842; Active phase: Petrocol DH; Carrier gas: He; Phase thickness: 0.5 um; Data type: Linear RI; Authors: White, C.M.; Hackett, J.; Anderson, R.R.; Kail, S.; Spock, P.S., Linear temperature programmed retention indices of gasoline range hydrocarbons and chlorinated hydrocarbons on cross-linked polydimethylsiloxane, J. Hi. Res. Chromatogr., 15, 1992, 105-120.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.7±0.1 g/cm3
Boiling Point: 145.7±7.0 °C at 760 mmHg
Vapour Pressure: 6.1±0.1 mmHg at 25°C
Enthalpy of Vaporization: 36.7±0.8 kJ/mol
Flash Point: 27.2±0.0 °C
Index of Refraction: 1.427
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.02
ACD/LogD (pH 5.5): 4.34
ACD/BCF (pH 5.5): 1171.63
ACD/KOC (pH 5.5): 5473.16
ACD/LogD (pH 7.4): 4.34
ACD/BCF (pH 7.4): 1171.63
ACD/KOC (pH 7.4): 5473.16
Polar Surface Area: 0 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 170.7±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) =  4.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.619
       log Kow used: 4.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.7615 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-001  atm-m3/mole
   Group Method:   1.25E+000  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.405E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (KowWin est)
  Log Kaw used:  1.607  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9043
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.5169  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2037  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5968
   Biowin6 (MITI Non-Linear Model):   0.7548
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0244
 Ready Biodegradability Prediction:   YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6147
     BioHC Half-Life (days)     :   4.1184

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  641 Pa (4.81 mm Hg)
  Log Koa (Koawin est  ): 2.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.68E-009 
       Octanol/air (Koa) model:  2.15E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-007 
       Mackay model           :  3.74E-007 
       Octanol/air (Koa) model:  1.72E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.7429 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  70.3429 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.046 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.825 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.72E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  934.6
      Log Koc:  2.971 

 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 = 2.801 (BCF = 631.9)
       log Kow used: 4.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.99 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.147  hours
    Half-Life from Model Lake :      106.7  hours   (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    35.17  percent
    Total to Air:               64.52  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.65            1.39         1000       
   Water     54.7            208          1000       
   Soil      29              416          1000       
   Sediment  14.6            1.87e+003    0          
     Persistence Time: 88.6 hr




                    

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