ChemSpider 2D Image | 2,3-Dihydrobenzothiophene | C8H8S

2,3-Dihydrobenzothiophene

  • Molecular FormulaC8H8S
  • Average mass136.214 Da
  • Monoisotopic mass136.034668 Da
  • ChemSpider ID70691

More details:

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

2,3-Dihydro-1-benzothiophen [German] [ACD/IUPAC Name]
2,3-Dihydro-1-benzothiophene [ACD/IUPAC Name]
2,3-Dihydro-1-benzothiophène [French] [ACD/IUPAC Name]
2,3-Dihydrobenzo[b]thiophene
2,3-Dihydrobenzothiophene
4565-32-6 [RN]
Benzo(b)thiophene, 2,3-dihydro-
Benzo[b]thiophene, 2,3-dihydro- [ACD/Index Name]
1-Thiaindan
2,3-Dihydrobenzo(b)thiophene
More...

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

CCRIS 4693 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1188 (estimated with error: 46) NIST Spectra mainlib_158523, replib_3399

    • Retention Index (Normal Alkane):

      1224.8 (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: 4565326; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 219.8±10.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 83.9±15.7 °C
Index of Refraction: 1.630
Molar Refractivity: 42.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.90
ACD/LogD (pH 5.5): 2.89
ACD/BCF (pH 5.5): 91.88
ACD/KOC (pH 5.5): 884.91
ACD/LogD (pH 7.4): 2.89
ACD/BCF (pH 7.4): 91.88
ACD/KOC (pH 7.4): 884.91
Polar Surface Area: 25 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 118.0±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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.147  (Modified Grain method)
    Subcooled liquid VP: 0.158 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):  224.9
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  74.899 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.64E-005  atm-m3/mole
   Group Method:   2.56E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.171E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -2.505  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7374
   Biowin2 (Non-Linear Model)     :   0.8391
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8233  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5827  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3038
   Biowin6 (MITI Non-Linear Model):   0.3070
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2126
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8541
     BioHC Half-Life (days)     :  71.4591

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  21.1 Pa (0.158 mm Hg)
  Log Koa (Koawin est  ): 5.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E-007 
       Octanol/air (Koa) model:  8.41E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.14E-006 
       Mackay model           :  1.14E-005 
       Octanol/air (Koa) model:  6.73E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7853 E-12 cm3/molecule-sec
      Half-Life =     0.491 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.27E-006 (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 = 1.632 (BCF = 42.86)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  2.56E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      27.88  hours   (1.162 days)
    Half-Life from Model Lake :        402  hours   (16.75 days)

 Removal In Wastewater Treatment:
    Total removal:               7.23  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.78  percent
    Total to Air:                1.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.17            11.8         1000       
   Water     24.1            360          1000       
   Soil      74.3            720          1000       
   Sediment  0.427           3.24e+003    0          
     Persistence Time: 450 hr

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