ChemSpider 2D Image | Terthiophene | C12H8S3


  • Molecular FormulaC12H8S3
  • Average mass248.387 Da
  • Monoisotopic mass247.978806 Da
  • ChemSpider ID58578

More details:

Featured data source

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

1081-34-1 [RN]
2,2':5',2''-Terthiophen [German] [ACD/IUPAC Name]
2,2':5',2''-Terthiophene [ACD/Index Name] [ACD/IUPAC Name]
2,2':5',2''-Terthiophène [French] [ACD/IUPAC Name]

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

AIDS004370 [DBID]
AIDS-004370 [DBID]
C08460 [DBID]
Maybridge1_007704 [DBID]
ZINC00109841 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-21599]
    • Safety:

      20/21/22 Novochemy [NC-21599]
      20/21/36/37/39 Novochemy [NC-21599]
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A16748
      GHS07; GHS09 Novochemy [NC-21599]
      H304; H403 Novochemy [NC-21599]
      IRRITANT Matrix Scientific 088839
      Irritant/Keep Cold SynQuest 5H66-1-X1, 62234
      P332+P313; P305+P351+P338 Novochemy [NC-21599]
      R22 Novochemy [NC-21599]
      R36/37/38 SynQuest 5H66-1-X1, 62234
      S3,S15,S22,S24/25,S26,S36/37/39,S45 SynQuest 5H66-1-X1, 62234
      Warning Novochemy [NC-21599]
  • Gas Chromatography
    • Retention Index (Kovats):

      2033 (estimated with error: 46) NIST Spectra mainlib_245763, replib_217168
    • Retention Index (Normal Alkane):

      2243 (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: 10 K/min; Start T: 60 C; End T: 280 C; End time: 7 min; Start time: 1 min; CAS no: 1081341; Active phase: HP-5 MS; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Szarka, S.; Hethelyi, E.; Kuzovkina, I.N.; Lemberkovics, E.; Szoke, E., GC-MS method development for the analyses of thiophenes from solvent extracats of Tagetes patula L., Chromatographia Suppl., 68, 2008, s63-s69.) NIST Spectra nist ri
    • Retention Index (Linear):

      2171 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 120 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 1081341; Active phase: OV-1; Data type: Linear RI; Authors: Margl, L.; Tei, A.; Gyurjan, I.; Wink, M., GLC and GLC-MS analysis of thiophene derivatives in plants and in in vitro cultrues of Tagetes patula L. (Asteraceae), Z. Naturforsch. C:, 57, 2002, 63-71.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 361.3±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.3±3.0 kJ/mol
Flash Point: 128.4±11.3 °C
Index of Refraction: 1.672
Molar Refractivity: 70.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.56
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 6042.49
ACD/KOC (pH 5.5): 17708.68
ACD/LogD (pH 7.4): 5.28
ACD/BCF (pH 7.4): 6042.49
ACD/KOC (pH 7.4): 17708.68
Polar Surface Area: 85 Å2
Polarizability: 28.0±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 188.4±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) =  4.98
    Log Kow (Exper. database match) =  5.57
       Exper. Ref:  McLachlan,D et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  400.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.82E-006  (Modified Grain method)
    MP  (exp database):  93-94 deg C
    Subcooled liquid VP: 8.25E-006 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):  0.4228
       log Kow used: 5.57 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.10E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.407E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (exp database)
  Log Kaw used:  -3.681  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.251
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6293
   Biowin2 (Non-Linear Model)     :   0.3733
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6503  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4894  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0390
   Biowin6 (MITI Non-Linear Model):   0.0245
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3463
     BioHC Half-Life (days)     :  22.1954

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0011 Pa (8.25E-006 mm Hg)
  Log Koa (Koawin est  ): 9.251
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00273 
       Octanol/air (Koa) model:  0.000438 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0897 
       Mackay model           :  0.179 
       Octanol/air (Koa) model:  0.0338 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.9393 E-12 cm3/molecule-sec
      Half-Life =     0.238 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.856 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.763E+004
      Log Koc:  4.576 

 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 = 3.589 (BCF = 3881)
       log Kow used: 5.57 (expkow database)

 Volatilization from Water:
    Henry LC:  5.1E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      182.5  hours   (7.606 days)
    Half-Life from Model Lake :       2123  hours   (88.48 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.34  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            5.71         1000       
   Water     6.65            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  48.5            8.1e+003     0          
     Persistence Time: 1.95e+003 hr


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