ChemSpider 2D Image | 5-Methylthianaphthene | C9H8S

5-Methylthianaphthene

  • Molecular FormulaC9H8S
  • Average mass148.225 Da
  • Monoisotopic mass148.034668 Da
  • ChemSpider ID76088

More details:

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

14315-14-1 [RN]
5-Methyl-1-benzothiophen [German] [ACD/IUPAC Name]
5-Methyl-1-benzothiophene [ACD/IUPAC Name]
5-Méthyl-1-benzothiophène [French] [ACD/IUPAC Name]
5-Methylbenzo[b]thiophene
5-Methylthianaphthene
Benzo[b]thiophene, 5-methyl- [ACD/Index Name]
(R)-2-(Isopropylamino)-2-phenylethanol
[14315-14-1] [RN]
14804-31-0 [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02510203 [DBID]
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      32-36 °C Alfa Aesar
      20.5 °C Jean-Claude Bradley Open Melting Point Dataset 24223
      34 °C Jean-Claude Bradley Open Melting Point Dataset 5981
      32-36 °C Alfa Aesar A12666
      33-35 °C Oakwood
      20.5 °C Parchem – fine & specialty chemicals 58807
      33-35 °C Oakwood 017331

    • Experimental Boiling Point:

      71-73 deg C / 0.6 mm (299.685-302.8945 °C / 760 mmHg) Alfa Aesar
      71-73 °C / 0.6 mm (299.685-302.8945 °C / 760 mmHg) Alfa Aesar A12666
      71-73 °C / 0.6 mm (299.685-302.8945 °C / 760 mmHg) Oakwood
      71-73 °C / 0.6 mm (299.685-302.8945 °C / 760 mmHg) Oakwood 017331

    • Experimental Density:

      1.11 g/mL Alfa Aesar A12666
  • Miscellaneous

    • Safety:

      22 Alfa Aesar A12666
      36 Alfa Aesar A12666
      36-60 Alfa Aesar A12666
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A12666
      H302 Alfa Aesar A12666
      P264-P270-P301+P312-P330-P501a Alfa Aesar A12666
      Warning Alfa Aesar A12666
      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, version: 14.00

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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