Home Page Flashcards 4,6-Dimethyldibenzothiophene C14H12S structure - Flashcards

4,6-Dimethyldibenzothiophene C14H12S structure – Flashcards

Flashcard maker : Owen Clarke

Contents

Experimental Melting Point:
Appearance:
Safety:
Retention Index (Kovats):
Retention Index (Lee):
Retention Index (Normal Alkane):

Molecular Formula	C₁₄H₁₂S
Average mass	212.310 Da
Density	1.2±0.1 g/cm³
Boiling Point	364.9±11.0 °C at 760 mmHg
Flash Point	130.2±5.5 °C
Molar Refractivity	70.0±0.3 cm³
Polarizability	27.7±0.5 10^-24cm³
Surface Tension	48.2±3.0 dyne/cm
Molar Volume	179.7±3.0 cm³

Experimental data
Predicted – ACD/Labs
Predicted – EPISuite
Predicted – ChemAxon
Predicted – Mcule

Experimental Physico-chemical Properties
- Experimental Melting Point:
  
  153-157 °C Alfa Aesar
  
  153-157 °C Alfa Aesar H55472
  
  153-157 °C LabNetwork LN00173346

Miscellaneous

Appearance:

Off white powder Novochemy
[NC-21738]

Off-White Powder Novochemy
[NC-21738]

Safety:

20/21/36/37/39 Novochemy
[NC-21738]

36/37/38 Novochemy
[NC-21738]

GHS07; GHS09 Novochemy
[NC-21738]

H332; H403 Novochemy
[NC-21738]

IRRITANT Matrix Scientific 075595

P301+P310; P337+P313 Novochemy
[NC-21738]

R52/53 Novochemy
[NC-21738]

Warning Novochemy
[NC-21738]

Xn Abblis Chemicals AB1008639

Gas Chromatography

Retention Index (Kovats):

1861 (estimated with error: 46) NIST Spectra mainlib_326060

Retention Index (Lee):

329.17 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.30 mm; Column length: 20 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 265 C; Start time: 2 min; CAS no: 1207121; Active phase: SE-52; Carrier gas: H2; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Vassilaros, D.L.; Kong, R.C.; Later, D.W.; Lee, M.L., Linear retention index system for polycyclic aromatic compounds. Critical evaluation and additional indices, J. Chromatogr., 252, 1982, 1-20., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; CAS no: 1207121; Active phase: SE-30; Carrier gas: Nitrogen; Data type: Lee RI; Authors: Wang, X.; Xue, W.; Zhu, J.; Gu, Y.; Sheng, G.; Fu, J., Characterization of polynuclear aromatic sulfur heterocycles in a coal, J. Fuel Chemistry and Technology, 22(2), 1994, 196-202.) NIST Spectra nist ri

329.68 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 80 C; End T: 290 C; CAS no: 1207121; Active phase: SE-30; Carrier gas: Nitrogen; Data type: Lee RI; Authors: Wang, X.; Xue, W.; Zhu, J.; Gu, Y.; Sheng, G.; Fu, J., Characterization of polynuclear aromatic sulfur heterocycles in a coal, J. Fuel Chemistry and Technology, 22(2), 1994, 196-202.) NIST Spectra nist ri

327.55 (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: 10 K/min; Start T: 60 C; End T: 300 C; Start time: 1 min; CAS no: 1207121; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Schade, T.; Andersson, J.T., Speciation of alkylated dibenzothiophenes through correlation of structure and gas chromatographic retention indexes, J. Chromatogr. A, 1117, 2006, 206-213.) NIST Spectra nist ri

327.77 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 1207121; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zhou, J.; Wang, T.; Shi, Q.; Huang, Y.; Mao, T.; Zhong, N.; Zhang, Y.; Zhang, X., Determination of sulfur and oxygen containing polycyclic aromatic hydrocarbons in inhalable particulate by gas chromatography – mass spectrometry, J. Chin. Mass Spectrom. Soc., 25(3), 2004, 134-140.) NIST Spectra nist ri

328.32 (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: 65 C; End T: 290 C; End time: 20 min; Start time: 5 min; CAS no: 1207121; Active phase: HP-5MS; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zhou, J.; Wang, T.; Shi, Q.; Huang, Y.; Mao, T.; Zhong, N.; Zhang, Y.; Zhang, X., Determination of sulfur and oxygen containing polycyclic aromatic hydrocarbons in inhalable particulate by gas chromatography – mass spectrometry, J. Chin. Mass Spectrom. Soc., 25(3), 2004, 134-140.) NIST Spectra nist ri

325.75 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (1 min) => 45 C/min => 150C (2 min) =>2 C/min => 300 C (25 min); CAS no: 1207121; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Mossner, S.G.; de Alda, M.J.L.; Sander, L.C.; Lee, M.L.; Wise, S.A., Gas chromatographic retention behavior of polycyclic aromatic sulfur heterocyclic compounds, (dibenzothiophene, naphtho[b]thiophenes, benzo[b]naphthothiophenes and alkyl-substituted derivatives) on stationary phases of different selectivity, J. Chromatogr. A, 841, 1999, 207-228.) NIST Spectra nist ri

329.46 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.3 mm; Column length: 25 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 270 C; Start time: 2 min; CAS no: 1207121; Active phase: DB-5; Carrier gas: He; Data type: Lee RI; Authors: Williams, P.T.; Bottrill, R.P., Sulfur-polycyclic aromatic hydrocarbons in tyre pyrolysis oil, Fuel, 74(5), 1995, 736-742.) NIST Spectra nist ri

329.6 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 60 0C (3 min) ^ 10 0C/min -> 100 0C (3 min) ^ 5 0C/min -> 300 0C; CAS no: 1207121; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Paschke, A.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Determination of mono- to tetracyclic aromatic hydrocarbons in lubricating oil, J. Hi. Res. Chromatogr., 15, 1992, 827-833.) NIST Spectra nist ri

329.2 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; CAS no: 1207121; Active phase: CP Sil 8 CB; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Bundt, J.; Herbel, W.; Steinhart, H.; Franke, S.; Francke, W., Structure-type separation of diesel fuels by solid phase extraction and identification of the two- and three-ring aromatics by capillary GC-mass spectrometry, J. Hi. Res. Chromatogr., 14, 1991, 91-98., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 80 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 1207121; Active phase: DB-5; Data type: Lee RI; Authors: Palmentier, J.-P.F.; Britten, A.J.; Charbonneau, G.M.; Karasek, F.W., Determination of polycyclic aromatic hydrocarbons in lubricating oil base stocks using high-performance liquid chromatography and gas chromatography-mass spectrometry, J. Chromatogr., 469, 1989, 241-251.) NIST Spectra nist ri

333.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 250 C; CAS no: 1207121; Active phase: DB-5; Carrier gas: Helium; Data type: Lee RI; Authors: Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 62, 1984, 2140-2145.) NIST Spectra nist ri

Retention Index (Normal Alkane):

2029 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; CAS no: 1207121; Active phase: DB-Petro; Carrier gas: He; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Lu, X.; Wu, J.; Wu, J.; Kong, H.; Hua, R.; Tao, W.; Gu, J.; Xu, G., Characterization and quantitative determination of diesel fractions by comprehensive two-dimensional gas chromatography/time of flight mass spectrometry, Chin. J. Chromatogr., 22(1), 2004, 5-11., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 1.5 K/min; Start T: 120 C; End T: 270 C; End time: 10 min; CAS no: 1207121; Active phase: PONA; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.-T.; Wang, H.-Y.; Lu, W.-Z., Determination od sulfur compounds in catalytic diesel oil by gas chromatography with atomic emission detector and its application, Chin. J. Chromatogr., 20(6), 2002, 493-497.) NIST Spectra nist ri

2033 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 1207121; Active phase: DB-Petro; Carrier gas: He; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Lu, X.; Wu, J.; Wu, J.; Kong, H.; Hua, R.; Tao, W.; Gu, J.; Xu, G., Characterization and quantitative determination of diesel fractions by comprehensive two-dimensional gas chromatography/time of flight mass spectrometry, Chin. J. Chromatogr., 22(1), 2004, 5-11.) NIST Spectra nist ri

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

Density:	1.2±0.1 g/cm³
Boiling Point:	364.9±11.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization:	58.7±3.0 kJ/mol
Flash Point:	130.2±5.5 °C
Index of Refraction:	1.707
Molar Refractivity:	70.0±0.3 cm³
#H bond acceptors:	0
#H bond donors:	0
#Freely Rotating Bonds:	0
#Rule of 5 Violations:	1

ACD/LogP:	5.30
ACD/LogD (pH 5.5):	5.05
ACD/BCF (pH 5.5):	4087.82
ACD/KOC (pH 5.5):	13387.50
ACD/LogD (pH 7.4):	5.05
ACD/BCF (pH 7.4):	4087.82
ACD/KOC (pH 7.4):	13387.50
Polar Surface Area:	28 Å²
Polarizability:	27.7±0.5 10^-24cm³
Surface Tension:	48.2±3.0 dyne/cm
Molar Volume:	179.7±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) = 5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 343.05 (Adapted Stein & Brown method)
 Melting Pt (deg C): 110.98 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.75E-005 (Modified Grain method)
 Subcooled liquid VP: 0.000193 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.07387
 log Kow used: 5.39 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.2475 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.33E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.040E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.39 (KowWin est)
 Log Kaw used: -3.265 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.655
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7558
 Biowin2 (Non-Linear Model) : 0.7592
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.5803 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.4044 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2127
 Biowin6 (MITI Non-Linear Model): 0.0938
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4800
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.6702
 BioHC Half-Life (days) : 46.7956

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0257 Pa (0.000193 mm Hg)
 Log Koa (Koawin est ): 8.655
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000117 
 Octanol/air (Koa) model: 0.000111 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00419 
 Mackay model : 0.00924 
 Octanol/air (Koa) model: 0.0088 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 22.2896 E-12 cm3/molecule-sec
 Half-Life = 0.480 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.758 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3.087E+004
 Log Koc: 4.490 

 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 = 3.447 (BCF = 2796)
 log Kow used: 5.39 (estimated)

 Volatilization from Water:
 Henry LC: 1.33E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 65.63 hours (2.735 days)
 Half-Life from Model Lake : 838.1 hours (34.92 days)

 Removal In Wastewater Treatment:
 Total removal: 86.74 percent
 Total biodegradation: 0.74 percent
 Total sludge adsorption: 85.95 percent
 Total to Air: 0.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.284 11.5 1000 
 Water 8.02 900 1000 
 Soil 50.3 1.8e+003 1000 
 Sediment 41.4 8.1e+003 0 
 Persistence Time: 1.73e+003 hr

Click to predict properties on the Chemicalize site

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4,6-Dimethyldibenzothiophene C14H12S structure – Flashcards

Experimental Melting Point:

Appearance:

Safety:

Retention Index (Kovats):

Retention Index (Lee):

Retention Index (Normal Alkane):

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