ChemSpider 2D Image | 4-Ethyl-2-methylthiophene | C7H10S

4-Ethyl-2-methylthiophene

  • Molecular FormulaC7H10S
  • Average mass126.219 Da
  • Monoisotopic mass126.050323 Da
  • ChemSpider ID452591

More details:

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

4-Ethyl-2-methylthiophen [German] [ACD/IUPAC Name]
4-Ethyl-2-methylthiophene [ACD/IUPAC Name]
4-Éthyl-2-méthylthiophène [French] [ACD/IUPAC Name]
Thiophene, 4-ethyl-2-methyl- [ACD/Index Name]
13678-54-1 [RN]
2-METHYL-4-ETHYL THIOPHENE
MFCD18451805

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

Density: 1.0±0.1 g/cm3
Boiling Point: 159.9±9.0 °C at 760 mmHg
Vapour Pressure: 3.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.0±3.0 kJ/mol
Flash Point: 33.1±4.9 °C
Index of Refraction: 1.522
Molar Refractivity: 39.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.96
ACD/KOC (pH 5.5): 973.32
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.96
ACD/KOC (pH 7.4): 973.32
Polar Surface Area: 28 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 128.0±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  180.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.95  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  119
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  139.59 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.73E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.326E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -0.714  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7968
   Biowin2 (Non-Linear Model)     :   0.9146
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7705  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5286  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3393
   Biowin6 (MITI Non-Linear Model):   0.3372
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0721
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1751
     BioHC Half-Life (days)     :  14.9666

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  115 Pa (0.863 mm Hg)
  Log Koa (Koawin est  ): 4.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.61E-008 
       Octanol/air (Koa) model:  3.19E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.42E-007 
       Mackay model           :  2.09E-006 
       Octanol/air (Koa) model:  2.55E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0578 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.035 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.51E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  454.7
      Log Koc:  2.658 

 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 = 1.917 (BCF = 82.63)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  0.00473 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.285  hours
    Half-Life from Model Lake :      108.2  hours   (4.509 days)

 Removal In Wastewater Treatment:
    Total removal:              67.41  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     7.50  percent
    Total to Air:               59.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.34            4.07         1000       
   Water     24.3            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.881           3.24e+003    0          
     Persistence Time: 260 hr

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