ChemSpider 2D Image | 2-Benzothiophene | C8H6S

2-Benzothiophene

  • Molecular FormulaC8H6S
  • Average mass134.198 Da
  • Monoisotopic mass134.019012 Da
  • ChemSpider ID119858

More details:






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

270-82-6 [RN]
2-Benzothiophen [German] [ACD/IUPAC Name]
2-Benzothiophene [ACD/IUPAC Name]
2-Benzothiophène [French] [ACD/IUPAC Name]
Benzo[c]thiophene [ACD/Index Name]
Isothianaphthene
Benzo(c)thiophene
BENZO[C]THIOPHENE|2-BENZOTHIOPHENE
isobenzothiophene

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

CHEBI:36953 [DBID]
  • Miscellaneous
    • Chemical Class:

      A benzothiophene in which the benzene ring is fused to the thiophene ring across positions 3 and 4. ChEBI CHEBI:36953
  • Gas Chromatography
    • Retention Index (Kovats):

      1108 (estimated with error: 46) NIST Spectra mainlib_115108
    • Retention Index (Normal Alkane):

      1169.7 (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: 270826; 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
      1171.4 (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: 8 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; Start time: 2 min; CAS no: 270826; Active phase: ZB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Mauriello, G.; Marino, R.; D'Auria, M.; Cerone, G.; Luigi Rana, G., Determination of volatile organic compounds from Truffles via SPME-GC-MS, J. Chromatogr. Sci., 42(6), 2004, 299-305.) 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: 231.2±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 44.9±3.0 kJ/mol
Flash Point: 66.8±4.9 °C
Index of Refraction: 1.675
Molar Refractivity: 42.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.99
ACD/KOC (pH 5.5): 1368.70
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.99
ACD/KOC (pH 7.4): 1368.70
Polar Surface Area: 28 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 113.0±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0339  (Modified Grain method)
    Subcooled liquid VP: 0.043 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):  247.7
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  101.76 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.86E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.417E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -1.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.922
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6837
   Biowin2 (Non-Linear Model)     :   0.7508
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9026  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.3481
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2635
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2692
     BioHC Half-Life (days)     :  18.5874

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.73 Pa (0.043 mm Hg)
  Log Koa (Koawin est  ): 4.922
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.23E-007 
       Octanol/air (Koa) model:  2.05E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-005 
       Mackay model           :  4.19E-005 
       Octanol/air (Koa) model:  1.64E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0000 E-12 cm3/molecule-sec
      Half-Life =     0.357 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.278 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.04E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  996.2
      Log Koc:  2.998 

 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 = 1.602 (BCF = 39.97)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  0.000286 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.554  hours
    Half-Life from Model Lake :      135.9  hours   (5.663 days)

 Removal In Wastewater Treatment:
    Total removal:              16.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     5.12  percent
    Total to Air:               11.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.35            8.56         1000       
   Water     20.7            360          1000       
   Soil      77.6            720          1000       
   Sediment  0.339           3.24e+003    0          
     Persistence Time: 387 hr




                    

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