ChemSpider 2D Image | 3-Ethylthiophene | C6H8S

3-Ethylthiophene

  • Molecular FormulaC6H8S
  • Average mass112.193 Da
  • Monoisotopic mass112.034668 Da
  • ChemSpider ID67111

More details:

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

1795-01-3 [RN]
217-267-6 [EINECS]
3-(Hydroxymethyl)pyridine
3-Ethylthiophen [German] [ACD/IUPAC Name]
3-Ethylthiophene [ACD/IUPAC Name]
3-Éthylthiophène [French] [ACD/IUPAC Name]
52006-63-0 [RN]
Thiophene, 3-ethyl- [ACD/Index Name]
[1795-01-3] [RN]
1/3/1795
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

N2F423BE79 [DBID]
1795-01-3/52006-63-0 [DBID]
CCRIS 4693 [DBID]
UNII:N2F423BE79 [DBID]
UNII-N2F423BE79 [DBID]
ZINC01995154 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography

    • Retention Index (Kovats):

      894 (estimated with error: 46) NIST Spectra mainlib_236634, replib_1679, replib_249848

    • Retention Index (Normal Alkane):

      850 (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: 170 C; CAS no: 1795013; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      848.1 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.1 mm; Column length: 20 m; Column type: Capillary; Description: 40C(0.4min) =>10C/min=> 110C=>20C/min =>260C (1min); CAS no: 1795013; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: LECO Corporation, Rapid qualitative GC/TOFMS analysis of unleaded gasoline, 2003.) NIST Spectra nist ri
      854 (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: 280 C; CAS no: 1795013; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Tai, C.-Y.; Ho, C.-T., Influence of glutathione oxidation and pH on thermal formation of Maillard-type volatile compounds, J. Agric. Food Chem., 46(6), 1998, 2260-2265.) NIST Spectra nist ri
      842 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 1795013; 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
      1211 (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; Start time: 2 min; CAS no: 1795013; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri

    • Retention Index (Linear):

      1209 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; End time: 30 min; Start time: 4 min; CAS no: 1795013; Active phase: DB-Wax; Carrier gas: He; Data type: Linear RI; Authors: Chung, T.Y.; Eiserich, J.P.; Shibamoto, T., Volatile compounds produced from peanut oil heated with different amounts of cysteine, J. Agric. Food Chem., 42(8), 1994, 1743-1746.) 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: 138.3±9.0 °C at 760 mmHg
Vapour Pressure: 8.4±0.2 mmHg at 25°C
Enthalpy of Vaporization: 36.0±3.0 kJ/mol
Flash Point: 22.8±4.9 °C
Index of Refraction: 1.524
Molar Refractivity: 34.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 77.29
ACD/KOC (pH 5.5): 781.87
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 77.29
ACD/KOC (pH 7.4): 781.87
Polar Surface Area: 28 Å2
Polarizability: 13.6±0.5 10-24cm3
Surface Tension: 32.6±3.0 dyne/cm
Molar Volume: 111.7±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) =  2.85
    Log Kow (Exper. database match) =  2.82
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  159.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -14.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.63  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -89.1 deg C
    BP  (exp database):  136 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  417.8
       log Kow used: 2.82 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.29E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.696E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.82  (exp database)
  Log Kaw used:  -0.756  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.576
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7488
   Biowin2 (Non-Linear Model)     :   0.8800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8764  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6173  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3477
   Biowin6 (MITI Non-Linear Model):   0.3875
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3484
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2171
     BioHC Half-Life (days)     :  16.4843

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  937 Pa (7.03 mm Hg)
  Log Koa (Koawin est  ): 3.576
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.2E-009 
       Octanol/air (Koa) model:  9.25E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.16E-007 
       Mackay model           :  2.56E-007 
       Octanol/air (Koa) model:  7.4E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7819 E-12 cm3/molecule-sec
      Half-Life =     0.432 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.179 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.86E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.471 (BCF = 29.61)
       log Kow used: 2.82 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00429 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.225  hours
    Half-Life from Model Lake :      102.2  hours   (4.258 days)

 Removal In Wastewater Treatment:
    Total removal:              63.83  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     2.72  percent
    Total to Air:               61.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.62            10.4         1000       
   Water     38              360          1000       
   Soil      55.9            720          1000       
   Sediment  0.457           3.24e+003    0          
     Persistence Time: 167 hr

Click to predict properties on the Chemicalize site


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