ChemSpider 2D Image | 2-Ethyl-5-octylthiophene | C14H24S

2-Ethyl-5-octylthiophene

  • Molecular FormulaC14H24S
  • Average mass224.405 Da
  • Monoisotopic mass224.159866 Da
  • ChemSpider ID504872

More details:

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

2-Ethyl-5-octylthiophen [German] [ACD/IUPAC Name]
2-Ethyl-5-octylthiophene [ACD/IUPAC Name]
2-Éthyl-5-octylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2-ethyl-5-octyl- [ACD/Index Name]
55030-16-5 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 293.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 96.5±4.9 °C
Index of Refraction: 1.499
Molar Refractivity: 71.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 7.07
ACD/LogD (pH 5.5): 6.89
ACD/BCF (pH 5.5): 101334.73
ACD/KOC (pH 5.5): 133260.38
ACD/LogD (pH 7.4): 6.89
ACD/BCF (pH 7.4): 101334.73
ACD/KOC (pH 7.4): 133260.38
Polar Surface Area: 28 Å2
Polarizability: 28.4±0.5 10-24cm3
Surface Tension: 32.7±3.0 dyne/cm
Molar Volume: 243.6±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) =  6.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  303.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  78.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000496  (Modified Grain method)
    Subcooled liquid VP: 0.0016 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):  0.0473
       log Kow used: 6.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043215 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.096E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.84  (KowWin est)
  Log Kaw used:  0.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8585
   Biowin2 (Non-Linear Model)     :   0.9437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8519  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2469
   Biowin6 (MITI Non-Linear Model):   0.2066
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0807
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.6541
     BioHC Half-Life (days)     :  45.0883

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.213 Pa (0.0016 mm Hg)
  Log Koa (Koawin est  ): 6.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.41E-005 
       Octanol/air (Koa) model:  1.21E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000508 
       Mackay model           :  0.00112 
       Octanol/air (Koa) model:  9.66E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4819 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.251 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000816 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.458E+004
      Log Koc:  4.539 

 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 = 3.064 (BCF = 1159)
       log Kow used: 6.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.0344 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.554  hours
    Half-Life from Model Lake :      142.6  hours   (5.94 days)

 Removal In Wastewater Treatment:
    Total removal:              94.29  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    90.17  percent
    Total to Air:                3.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.271           6.5          1000       
   Water     4.32            360          1000       
   Soil      30.8            720          1000       
   Sediment  64.6            3.24e+003    0          
     Persistence Time: 1.12e+003 hr

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