ChemSpider 2D Image | Tetramethylthiophene | C8H12S

Tetramethylthiophene

  • Molecular FormulaC8H12S
  • Average mass140.246 Da
  • Monoisotopic mass140.065964 Da
  • ChemSpider ID123264

More details:

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

14503-51-6 [RN]
2,3,4,5-Tetramethylthiophene
Tetramethylthiophen [German] [ACD/IUPAC Name]
Tetramethylthiophene [ACD/IUPAC Name]
Tétraméthylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2,3,4,5-tetramethyl- [ACD/Index Name]
Thiophene, tetramethyl-
[14503-51-6] [RN]
METHYL, (2,5-DIMETHYL-3,4-THIOPHENEDIYL)BIS-
MFCD07368974
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1063 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 14503516; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Miki, Y.; Sugimoto, Y.; Yamadaya, S., Synthesis and GC-MS analysis of alkylthiophenes, Nippon Kagaku Kaishi, 1, 1993, 79-85.) NIST Spectra nist ri
      1100 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 300 C; Start time: 5 min; CAS no: 14503516; Active phase: CP-Sil 5; Carrier gas: Helium; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; van Dalen, A.C.K.; de Leeuw, J.W.; Schenck, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolisates of sulfur-rich kerogenes, J. Chromatogr., 435, 1988, 435-452., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 300 C; CAS no: 14503516; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; Kock-van Dalen, A.C.; de Leeuw, J.W.; Schenk, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolysates of sulphur-rich kerogens, J. Chromatogr., 435, 1988, 435-452.) NIST Spectra nist ri
      1101 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 0 C; End T: 300 C; Start time: 5 min; CAS no: 14503516; Active phase: CP-Sil 5; Carrier gas: Helium; Phase thickness: 0.45 um; Data type: Normal alkane RI; Authors: Damste, J.S.S.; van Dalen, A.C.K.; de Leeuw, J.W.; Schenck, P.A., Identification of homologous series of alkylated thiophenes, thiolanes, thianes and benzothiophenes present in pyrolisates of sulfur-rich kerogenes, J. Chromatogr., 435, 1988, 435-452.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 198.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 51.4±4.9 °C
Index of Refraction: 1.522
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.74
ACD/LogD (pH 5.5): 3.71
ACD/BCF (pH 5.5): 385.81
ACD/KOC (pH 5.5): 2471.32
ACD/LogD (pH 7.4): 3.71
ACD/BCF (pH 7.4): 385.81
ACD/KOC (pH 7.4): 2471.32
Polar Surface Area: 28 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 31.4±3.0 dyne/cm
Molar Volume: 144.0±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) =  4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.306  (Modified Grain method)
    Subcooled liquid VP: 0.32 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):  31.9
       log Kow used: 4.00 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  47.524 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.34E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.00  (KowWin est)
  Log Kaw used:  -0.751  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.751
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8995
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5898  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3713  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4608
   Biowin6 (MITI Non-Linear Model):   0.4270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6510
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0107
     BioHC Half-Life (days)     :  10.2495

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.7 Pa (0.32 mm Hg)
  Log Koa (Koawin est  ): 4.751
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  1.38E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-006 
       Mackay model           :  5.62E-006 
       Octanol/air (Koa) model:  1.11E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.1447 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.308 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.08E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  656.7
      Log Koc:  2.817 

 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 = 2.382 (BCF = 240.9)
       log Kow used: 4.00 (estimated)

 Volatilization from Water:
    Henry LC:  0.00434 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.368  hours
    Half-Life from Model Lake :      114.2  hours   (4.759 days)

 Removal In Wastewater Treatment:
    Total removal:              70.67  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    22.37  percent
    Total to Air:               48.13  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.332           2.62         1000       
   Water     11.7            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  2.76            8.1e+003     0          
     Persistence Time: 690 hr

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