ChemSpider 2D Image | 3-Ethyl-2-propylthiophene | C9H14S

3-Ethyl-2-propylthiophene

  • Molecular FormulaC9H14S
  • Average mass154.273 Da
  • Monoisotopic mass154.081619 Da
  • ChemSpider ID4935306

More details:

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

3-Ethyl-2-propylthiophen [German] [ACD/IUPAC Name]
3-Ethyl-2-propylthiophene [ACD/IUPAC Name]
3-Éthyl-2-propylthiophène [French] [ACD/IUPAC Name]
Thiophene, 3-ethyl-2-propyl
Thiophene, 3-ethyl-2-propyl- [ACD/Index Name]
109239-41-0 [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: 196.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.6±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.5±3.0 kJ/mol
Flash Point: 50.3±4.9 °C
Index of Refraction: 1.513
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 3.81
ACD/BCF (pH 5.5): 464.93
ACD/KOC (pH 5.5): 2824.37
ACD/LogD (pH 7.4): 3.81
ACD/BCF (pH 7.4): 464.93
ACD/KOC (pH 7.4): 2824.37
Polar Surface Area: 28 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 161.1±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) =  4.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  220.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.119  (Modified Grain method)
    Subcooled liquid VP: 0.121 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):  13.17
       log Kow used: 4.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.387 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.34E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.834E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.38  (KowWin est)
  Log Kaw used:  -0.467  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.847
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7834
   Biowin2 (Non-Linear Model)     :   0.8779
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4881  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2085
   Biowin6 (MITI Non-Linear Model):   0.1872
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2685
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3221
     BioHC Half-Life (days)     :  20.9922

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  16.1 Pa (0.121 mm Hg)
  Log Koa (Koawin est  ): 4.847
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-007 
       Octanol/air (Koa) model:  1.73E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-006 
       Mackay model           :  1.49E-005 
       Octanol/air (Koa) model:  1.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.4167 E-12 cm3/molecule-sec
      Half-Life =     0.330 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.959 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.08E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1654
      Log Koc:  3.219 

 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 = 2.673 (BCF = 471.5)
       log Kow used: 4.38 (estimated)

 Volatilization from Water:
    Henry LC:  0.00834 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.355  hours
    Half-Life from Model Lake :      118.9  hours   (4.955 days)

 Removal In Wastewater Treatment:
    Total removal:              83.87  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    35.57  percent
    Total to Air:               48.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.828           7.92         1000       
   Water     10.4            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  5.94            8.1e+003     0          
     Persistence Time: 760 hr

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