5-Methyl-1-benzothiophene C9H8S structure

C9H8S structure
Molecular Formula C9H8S
Average mass 148.225 Da
Density 1.1±0.1 g/cm3
Boiling Point 243.0±9.0 °C at 760 mmHg
Flash Point 72.4±4.9 °C
Molar Refractivity 47.3±0.3 cm3
Polarizability 18.8±0.5 10-24cm3
Surface Tension 43.4±3.0 dyne/cm
Molar Volume 129.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Off-white Powder Novochemy
      [NC-33287]
    • Safety:

      20/21/22 Novochemy
      [NC-33287]
      20/21/36/37/39 Novochemy
      [NC-33287]
      22 Alfa Aesar A12666
      36 Alfa Aesar A12666
      36-60 Alfa Aesar A12666
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12666
      GHS07; GHS09 Novochemy
      [NC-33287]
      H302 Alfa Aesar A12666
      H332; H403 Novochemy
      [NC-33287]
      Harmful SynQuest 5H66-1-X4, 66963
      IRRITANT Matrix Scientific 085501
      P264-P270-P301+P312-P330-P501a Alfa Aesar A12666
      P309+P311; P211; P242 Novochemy
      [NC-33287]
      R52/53 Novochemy
      [NC-33287]
      Warning Alfa Aesar A12666
      Warning Novochemy
      [NC-33287]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A12666
  • Gas Chromatography
    • Retention Index (Kovats):

      1283 (estimated with error: 46) NIST Spectra mainlib_4497
    • Retention Index (Lee):

      214.77 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Description: A: 105 0C (2 min) ^ 2.5 0C -> 230 0C ^ 50 0C/min -> 305 0C (15 min) B: 95 0C (2 min) ^ 3.8 0C/min -> 310 0C (5 min); CAS no: 14315141; Active phase: SPB-5; Carrier gas: He; Phase thickness: 0.10 um; Data type: Lee RI; Authors: Thuss, U.; Popp, P.; Ehrlich, C.; Kalkoff, W.-D., Identification and quantification of thaarenes in the flue gas of lignite-fired domestic heating, J. Hi. Res. Chromatogr., 23(7/8), 2000, 457-473.) NIST Spectra nist ri
      221.81 (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: 14315141; 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
      222 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.28 mm; Column length: 68 m; Column type: Capillary; Heat rate: 1.5 K/min; CAS no: 14315141; Active phase: OV-73; Phase thickness: 0.15 um; Data type: Lee RI; Authors: Arpino, P.J.; Ignatiadis, I.; de Rycke, G., Sulphur-containing polynuclear aromatic hydrocarbons from petroleum. Examination of their possible statistical formation in sediments, J. Chromatogr., 390, 1987, 329-348.) NIST Spectra nist ri
      222.09 (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: 14315141; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1293.6 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.2 mm; Column length: 50 m; Column type: Capillary; Description: 35 0C (5 min) ^ 2.5 0C/min -> 80 0C (15 min) ^ 2 0C/min -> 200 0C (5 min) ^ 1 0C/min -> 250 0C; CAS no: 14315141; Active phase: HP-PONA; Carrier gas: He; Phase thickness: 0.5 um; Data type: Normal alkane RI; Authors: Depauw, G.A.; Froment, G.F., Molecular analysis of the sulphur components in a light cycle oil of a catalytic cracking unit by gas chromatography with mass spectrometric and atomic emission detection, J. Chromatogr. A, 761, 1997, 231-247.) NIST Spectra nist ri
      1302.4 (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: 4 K/min; Start T: 60 C; CAS no: 14315141; Active phase: DB-5; Carrier gas: H2; Phase thickness: 0.1 um; Data type: Normal alkane RI; Authors: Andersson, J.T., Gas Chromatographic Retention Indices for All C1- and C2-Alkylated Benzothiophenes and Their Dioxides on Three Different Stationary Phases, J. Chromatogr., 354, 1986, 83-98.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 243.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.1±3.0 kJ/mol
Flash Point: 72.4±4.9 °C
Index of Refraction: 1.652
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.84
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 498.75
ACD/KOC (pH 5.5): 2969.95
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 498.75
ACD/KOC (pH 7.4): 2969.95
Polar Surface Area: 28 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 43.4±3.0 dyne/cm
Molar Volume: 129.3±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) = 3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 258.13 (Adapted Stein & Brown method)
 Melting Pt (deg C): 53.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0176 (Mean VP of Antoine & Grain methods)
 MP (exp database): 20.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 73.74
 log Kow used: 3.54 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 33.527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.15E-004 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 4.655E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.54 (KowWin est)
 Log Kaw used: -1.890 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.430
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7317
 Biowin2 (Non-Linear Model) : 0.8147
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7968 (weeks )
 Biowin4 (Primary Survey Model) : 3.5654 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3537
 Biowin6 (MITI Non-Linear Model): 0.3004
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.0128
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.4730
 BioHC Half-Life (days) : 29.7173

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 2.33 Pa (0.0175 mm Hg)
 Log Koa (Koawin est ): 5.430
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.29E-006 
 Octanol/air (Koa) model: 6.61E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.64E-005 
 Mackay model : 0.000103 
 Octanol/air (Koa) model: 5.29E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 78.4539 E-12 cm3/molecule-sec
 Half-Life = 0.136 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.636 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 7.46E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1613
 Log Koc: 3.208 

 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 = 2.023 (BCF = 105.5)
 log Kow used: 3.54 (estimated)

 Volatilization from Water:
 Henry LC: 0.000315 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 3.505 hours
 Half-Life from Model Lake : 140.3 hours (5.847 days)

 Removal In Wastewater Treatment:
 Total removal: 24.22 percent
 Total biodegradation: 0.17 percent
 Total sludge adsorption: 12.99 percent
 Total to Air: 11.06 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.495 3.27 1000 
 Water 18.7 360 1000 
 Soil 79.9 720 1000 
 Sediment 0.901 3.24e+003 0 
 Persistence Time: 414 hr




 

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