ChemSpider 2D Image | Naphtho[1,2-b]thiophene | C12H8S

Naphtho[1,2-b]thiophene

  • Molecular FormulaC12H8S
  • Average mass184.257 Da
  • Monoisotopic mass184.034668 Da
  • ChemSpider ID8838

More details:

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

234-41-3 [RN]
naphtho(1,2- b)thiophene
Naphtho[1,2-b]thiophen [German] [ACD/IUPAC Name]
Naphtho[1,2-b]thiophene [ACD/Index Name] [ACD/IUPAC Name]
Naphto[1,2-b]thiophène [French] [ACD/IUPAC Name]
"NAPHTHO[1,2,B]THIOPHENE"
"NAPHTHO[1,2-B]THIOPHENE"
205-941-2 [EINECS]
5-17-02-00233 [Beilstein]
6,7-Benzothionaphthene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0120792 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1721 (estimated with error: 46) NIST Spectra mainlib_326050

    • Retention Index (Lee):

      294.26 (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: 234413; 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
      293.28 (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: 234413; 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
      292.86 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min); CAS no: 234413; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W., Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry, Chromatographia, 46(11/12), 1997, 655-663.) NIST Spectra nist ri
      295.52 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 19.6 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 280 C; CAS no: 234413; Active phase: SE-52; Carrier gas: H2; Data type: Lee RI; Authors: Kong, R.C.; Lee, M.L.; Tominaga, Y.; Pratap, R.; Iwao, M.; Castle, R.N.; Wise, S.A., Capillary Column Gas Chromatographic Resolution of Isomeric Polycylic Aromatic Sulfur Heterocycles in a Coal Liquid, J. Chromatogr. Sci., 20, 1982, 502-510.) NIST Spectra nist ri
      295.8 (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: 234413; 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):

      1749.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 90C (1min) => 10C/min => 120C => 4C/min => 310C (20min); CAS no: 234413; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zamperlini, G.C.M.; Silva, M.R.S.; Vilegas, W., Identification of polycyclic aromatic hydrocarbons in sugar cane soot by gas chromatography-mass spectrometry, Chromatographia, 46(11/12), 1997, 655-663.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 340.2±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 118.4±5.5 °C
Index of Refraction: 1.756
Molar Refractivity: 60.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 4.67
ACD/BCF (pH 5.5): 2087.41
ACD/KOC (pH 5.5): 8275.06
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 2087.41
ACD/KOC (pH 7.4): 8275.06
Polar Surface Area: 28 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 147.1±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) =  4.17
    Log Kow (Exper. database match) =  4.41
       Exper. Ref:  Andersson,JT & Schrader,W (1999)
    Log Kow (Exper. database match) =  4.55
       Exper. Ref:  Andersson,JT & Schrader,W (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  99.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000323 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):  0.5301
       log Kow used: 4.55 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4753 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.79E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.781E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.55  (exp database)
  Log Kaw used:  -2.943  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6598
   Biowin2 (Non-Linear Model)     :   0.5968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7920  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5819  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2297
   Biowin6 (MITI Non-Linear Model):   0.1379
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.4418
     BioHC Half-Life (days)     :  27.6542

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0431 Pa (0.000323 mm Hg)
  Log Koa (Koawin est  ): 7.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.97E-005 
       Octanol/air (Koa) model:  7.64E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00251 
       Mackay model           :  0.00554 
       Octanol/air (Koa) model:  0.000611 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.1000 E-12 cm3/molecule-sec
      Half-Life =     1.320 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.846 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.804 (BCF = 636.1)
       log Kow used: 4.55 (expkow database)

 Volatilization from Water:
    Henry LC:  2.79E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      29.87  hours   (1.245 days)
    Half-Life from Model Lake :      439.7  hours   (18.32 days)

 Removal In Wastewater Treatment:
    Total removal:              58.99  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.87  percent
    Total to Air:                0.58  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            31.7         1000       
   Water     20.4            360          1000       
   Soil      68.7            720          1000       
   Sediment  8.72            3.24e+003    0          
     Persistence Time: 507 hr

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