ChemSpider 2D Image | 2-Ethyl-3,5-dimethylthiophene | C8H12S

2-Ethyl-3,5-dimethylthiophene

  • Molecular FormulaC8H12S
  • Average mass140.246 Da
  • Monoisotopic mass140.065964 Da
  • ChemSpider ID460388

More details:

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

2-Ethyl-3,5-dimethylthiophen [German] [ACD/IUPAC Name]
2-Ethyl-3,5-dimethylthiophene [ACD/IUPAC Name]
2-Éthyl-3,5-diméthylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2-ethyl-3,5-dimethyl
Thiophene, 2-ethyl-3,5-dimethyl- [ACD/Index Name]
98559-21-8 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 181.3±9.0 °C at 760 mmHg
Vapour Pressure: 1.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.0±3.0 kJ/mol
Flash Point: 43.2±4.9 °C
Index of Refraction: 1.520
Molar Refractivity: 43.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.81
ACD/LogD (pH 5.5): 3.43
ACD/BCF (pH 5.5): 238.52
ACD/KOC (pH 5.5): 1751.62
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 238.52
ACD/KOC (pH 7.4): 1751.62
Polar Surface Area: 28 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 31.7±3.0 dyne/cm
Molar Volume: 144.3±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) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.349  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.63
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -0.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8448
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3308
   Biowin6 (MITI Non-Linear Model):   0.2904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1332
     BioHC Half-Life (days)     :  13.5887

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.7 Pa (0.32 mm Hg)
  Log Koa (Koawin est  ): 4.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-006 
       Mackay model           :  5.62E-006 
       Octanol/air (Koa) model:  8.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5018 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 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    :  751.8
      Log Koc:  2.876 

 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 = 2.339 (BCF = 218.1)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00522 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.341  hours
    Half-Life from Model Lake :      113.9  hours   (4.747 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    20.10  percent
    Total to Air:               52.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.456           3.19         1000       
   Water     12.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  2.68            8.1e+003     0          
     Persistence Time: 629 hr


 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  200.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  20.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.349  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  35.63
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  46.265 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -0.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.621
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8448
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6647  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4398  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3308
   Biowin6 (MITI Non-Linear Model):   0.2904
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2042
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1332
     BioHC Half-Life (days)     :  13.5887

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.7 Pa (0.32 mm Hg)
  Log Koa (Koawin est  ): 4.621
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.03E-008 
       Octanol/air (Koa) model:  1.03E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.54E-006 
       Mackay model           :  5.62E-006 
       Octanol/air (Koa) model:  8.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.5018 E-12 cm3/molecule-sec
      Half-Life =     0.133 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.594 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    :  751.8
      Log Koc:  2.876 

 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 = 2.339 (BCF = 218.1)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  0.00522 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.341  hours
    Half-Life from Model Lake :      113.9  hours   (4.747 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:    20.10  percent
    Total to Air:               52.91  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.456           3.19         1000       
   Water     12.8            900          1000       
   Soil      84.1            1.8e+003     1000       
   Sediment  2.68            8.1e+003     0          
     Persistence Time: 629 hr

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