ChemSpider 2D Image | 2,5,7-TRIMETHYLBENZOTHIOPHENE | C11H12S

2,5,7-TRIMETHYLBENZOTHIOPHENE

  • Molecular FormulaC11H12S
  • Average mass176.278 Da
  • Monoisotopic mass176.065964 Da
  • ChemSpider ID522217

More details:

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

16587-65-8 [RN]
2,5,7-Trimethyl-1-benzothiophen [German] [ACD/IUPAC Name]
2,5,7-Trimethyl-1-benzothiophene [ACD/IUPAC Name]
2,5,7-Triméthyl-1-benzothiophène [French] [ACD/IUPAC Name]
2,5,7-TRIMETHYLBENZOTHIOPHENE
Benzo[b]thiophene, 2,5,7-trimethyl- [ACD/Index Name]
2,5,7-Trimethylbenzo[b]thiophene
Benzothiophene, 2,5,7-trimethyl
MFCD00216256

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

  • Gas Chromatography

    • Retention Index (Kovats):

      1486 (estimated with error: 46) NIST Spectra mainlib_34588

    • Retention Index (Normal Alkane):

      1593 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 16587658; Active phase: DB-Petro; Carrier gas: He; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Lu, X.; Wu, J.; Wu, J.; Kong, H.; Hua, R.; Tao, W.; Gu, J.; Xu, G., Characterization and quantitative determination of diesel fractions by comprehensive two-dimensional gas chromatography/time of flight mass spectrometry, Chin. J. Chromatogr., 22(1), 2004, 5-11.) NIST Spectra nist ri
      1506.9 (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: 16587658; 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: 1.1±0.1 g/cm3
Boiling Point: 280.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.9±3.0 kJ/mol
Flash Point: 90.3±4.9 °C
Index of Refraction: 1.621
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2230.61
ACD/KOC (pH 5.5): 8677.57
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2230.61
ACD/KOC (pH 7.4): 8677.57
Polar Surface Area: 28 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 40.1±3.0 dyne/cm
Molar Volume: 161.9±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00105  (Modified Grain method)
    Subcooled liquid VP: 0.00324 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):  6.367
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5477 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.825E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -1.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.434
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8276
   Biowin2 (Non-Linear Model)     :   0.9035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3368
   Biowin6 (MITI Non-Linear Model):   0.2173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5655
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.8806
     BioHC Half-Life (days)     :  75.9609

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.432 Pa (0.00324 mm Hg)
  Log Koa (Koawin est  ): 6.434
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-006 
       Octanol/air (Koa) model:  6.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000251 
       Mackay model           :  0.000555 
       Octanol/air (Koa) model:  5.33E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.1558 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.746 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000403 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4320
      Log Koc:  3.636 

 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 = 2.866 (BCF = 734.4)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000384 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.379  hours
    Half-Life from Model Lake :      148.2  hours   (6.175 days)

 Removal In Wastewater Treatment:
    Total removal:              65.80  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    59.93  percent
    Total to Air:                5.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0965          1.49         1000       
   Water     9.41            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  9.48            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

Click to predict properties on the Chemicalize site


Advertisement