ChemSpider 2D Image | 2-Phenylthiophene | C10H8S

2-Phenylthiophene

  • Molecular FormulaC10H8S
  • Average mass160.236 Da
  • Monoisotopic mass160.034668 Da
  • ChemSpider ID63191

More details:

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

2-Phenylthiophen [German] [ACD/IUPAC Name]
2-Phenylthiophene [ACD/IUPAC Name]
2-Phénylthiophène [French] [ACD/IUPAC Name]
825-55-8 [RN]
MFCD00130080 [MDL number]
Thiophene, 2-phenyl
Thiophene, 2-phenyl- [ACD/Index Name]
[825-55-8] [RN]
2-phenyl-thiophene
2-Phenylthiophene (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

520578_ALDRICH [DBID]
ChemDiv3_011280 [DBID]
ZINC01845652 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      1368 (estimated with error: 46) NIST Spectra mainlib_249825, replib_5703

    • Retention Index (Linear):

      1370 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 825558; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      1376 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.18 mm; Column length: 20 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 60 C; End T: 220 C; End time: 5 min; Start time: 3 min; CAS no: 825558; Active phase: DB-1; Phase thickness: 0.18 um; Data type: Linear RI; Authors: Rochat S.; de Saint Laumer J.Y.; Chaintreau A., Analysis of sulfur compounds from the in-oven roast beef aroma by comprehensive two-dimensional gas chromatography, J. Chromatogr. A, 1147, 2007, 85-94.) NIST Spectra nist ri
      1387 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 220 C; Start time: 5 min; CAS no: 825558; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) NIST Spectra nist ri
      2124 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; End time: 30 min; Start time: 5 min; CAS no: 825558; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Kim, J.S., Einfluss der Temperatur beim Rosten von Sesam auf Aroma und antioxidative Eigenschaften des Ols, PhD Thesis, Technischen Universitat Berlin zur Erlangung des akademischen Grades, Berlin, 2001, 151.) 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: 254.6±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.2±3.0 kJ/mol
Flash Point: 77.9±4.9 °C
Index of Refraction: 1.598
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.78
ACD/LogD (pH 5.5): 3.70
ACD/BCF (pH 5.5): 379.20
ACD/KOC (pH 5.5): 2440.95
ACD/LogD (pH 7.4): 3.70
ACD/BCF (pH 7.4): 379.20
ACD/KOC (pH 7.4): 2440.95
Polar Surface Area: 28 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 40.5±3.0 dyne/cm
Molar Volume: 144.2±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) =  3.58
    Log Kow (Exper. database match) =  3.74
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  280.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00282  (Modified Grain method)
    Subcooled liquid VP: 0.00548 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):  43.68
       log Kow used: 3.74 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25.874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.25E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.361E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (exp database)
  Log Kaw used:  -2.036  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7994
   Biowin2 (Non-Linear Model)     :   0.9264
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8671  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6214  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.2425
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2625
     BioHC Half-Life (days)     :  18.3023

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.731 Pa (0.00548 mm Hg)
  Log Koa (Koawin est  ): 5.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.11E-006 
       Octanol/air (Koa) model:  1.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000148 
       Mackay model           :  0.000328 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.9433 E-12 cm3/molecule-sec
      Half-Life =     0.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.436 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000238 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3389
      Log Koc:  3.530 

 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 = 2.180 (BCF = 151.3)
       log Kow used: 3.74 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000225 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.586  hours
    Half-Life from Model Lake :      156.2  hours   (6.507 days)

 Removal In Wastewater Treatment:
    Total removal:              26.78  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    18.70  percent
    Total to Air:                7.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.57            12.9         1000       
   Water     18.8            360          1000       
   Soil      78.2            720          1000       
   Sediment  1.37            3.24e+003    0          
     Persistence Time: 433 hr

Click to predict properties on the Chemicalize site


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