ChemSpider 2D Image | Pyreno(1,2-b)thiophene | C18H10S

Pyreno(1,2-b)thiophene

  • Molecular FormulaC18H10S
  • Average mass258.337 Da
  • Monoisotopic mass258.050323 Da
  • ChemSpider ID144254

More details:

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

Pyreno(1,2-b)thiophene
Pyreno[1,2-b]thiophen [German] [ACD/IUPAC Name]
Pyreno[1,2-b]thiophene [ACD/Index Name] [ACD/IUPAC Name]
Pyréno[1,2-b]thiophène [French] [ACD/IUPAC Name]
189-83-3 [RN]
21710-12-3 [RN]
Pyrenol[1,2-b]thiophene

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

  • Gas Chromatography

    • Retention Index (Lee):

      441.3 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 35C=>25C/min=>160C=>3C/min=>300C(50min); CAS no: 189833; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Becker, G.; Nilsson, U.; Colmsjo, A.; Ostman, C., Determination of polycyclic aromatic sulfur heterocyclic compounds in airborne particulate by gas chromatography with atomic emission and mass spectrometric detection, J. Chromatogr. A, 826, 1998, 57-66., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; CAS no: 189833; Active phase: HP-5; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A.; Ostman, C., Determination of Thiaarenes and Polycyclic Aromatic Hydrocarbons in Workplace Air of an Aluminium Reduction Plant, Environ. Sci. Technol., 33(9), 1999, 1321-1327.) NIST Spectra nist ri
      440.7 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 110C(1min)=>40C/min=>160C=>10C/min=>300C925min); CAS no: 189833; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A., Gas chromatography-atomic emission detection for quantification of polycyclic aromatic sulfur heterocycles, Anal. Chim. Acta., 376, 1998, 265-272.) NIST Spectra nist ri
      441.1 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35C(2min)=>25C/min=>160C=>3C/min=>300C(25min); CAS no: 189833; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A., Gas chromatography-atomic emission detection for quantification of polycyclic aromatic sulfur heterocycles, Anal. Chim. Acta., 376, 1998, 265-272.) NIST Spectra nist ri
      450 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 110C(1min)=10C/min=>325C95min); Heat rate: 10 K/min; Start T: 110 C; End T: 325 C; End time: 5 min; Start time: 1 min; CAS no: 189833; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Becker, G.; Colmsjo, A., Gas chromatography-atomic emission detection for quantification of polycyclic aromatic sulfur heterocycles, Anal. Chim. Acta., 376, 1998, 265-272.) NIST Spectra nist ri
      449.56 (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: 189833; 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
      449.3 (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: 189833; 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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 471.7±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.6±3.0 kJ/mol
Flash Point: 180.7±6.3 °C
Index of Refraction: 1.936
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 6.34
ACD/BCF (pH 5.5): 38972.50
ACD/KOC (pH 5.5): 67243.16
ACD/LogD (pH 7.4): 6.34
ACD/BCF (pH 7.4): 38972.50
ACD/KOC (pH 7.4): 67243.16
Polar Surface Area: 28 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 70.0±3.0 dyne/cm
Molar Volume: 185.6±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 5.36E-007 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):  0.01425
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.005115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -4.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.675
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0327
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8289  (months      )
   Biowin4 (Primary Survey Model) :   2.7728  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0258
   Biowin6 (MITI Non-Linear Model):   0.0234
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1182
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.8915
     BioHC Half-Life (days)     : 778.9385

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  7.15E-005 Pa (5.36E-007 mm Hg)
  Log Koa (Koawin est  ): 10.675
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.042 
       Octanol/air (Koa) model:  0.0116 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.603 
       Mackay model           :  0.771 
       Octanol/air (Koa) model:  0.482 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.0000 E-12 cm3/molecule-sec
      Half-Life =     0.214 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.567 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.687 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.266E+005
      Log Koc:  5.630 

 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 = 3.865 (BCF = 7336)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2140  hours   (89.18 days)
    Half-Life from Model Lake : 2.348E+004  hours   (978.5 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0521          5.13         1000       
   Water     3.16            1.44e+003    1000       
   Soil      40.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 3.83e+003 hr

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