ChemSpider 2D Image | 3,4-Dibutylthiophene | C12H20S

3,4-Dibutylthiophene

  • Molecular FormulaC12H20S
  • Average mass196.352 Da
  • Monoisotopic mass196.128571 Da
  • ChemSpider ID9473512

More details:

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

3,4-Dibutylthiophen [German] [ACD/IUPAC Name]
3,4-Dibutylthiophene [ACD/IUPAC Name]
3,4-Dibutylthiophène [French] [ACD/IUPAC Name]
85932-61-2 [RN]
Thiophene, 3,4-dibutyl- [ACD/Index Name]
"3,4-DIBUTYLTHIOPHENE"
[85932-61-2] [RN]
3,4-dibutyl-thiophene
3,4-Dibutylthiophene (en)
MFCD16619201

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

Density: 0.9±0.1 g/cm3
Boiling Point: 258.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.6±3.0 kJ/mol
Flash Point: 79.9±4.9 °C
Index of Refraction: 1.503
Molar Refractivity: 62.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 4.84
ACD/BCF (pH 5.5): 2800.67
ACD/KOC (pH 5.5): 10212.80
ACD/LogD (pH 7.4): 4.84
ACD/BCF (pH 7.4): 2800.67
ACD/KOC (pH 7.4): 10212.80
Polar Surface Area: 28 Å2
Polarizability: 24.7±0.5 10-24cm3
Surface Tension: 32.5±3.0 dyne/cm
Molar Volume: 210.6±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) =  5.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  272.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00397  (Modified Grain method)
    Subcooled liquid VP: 0.0081 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):  0.457
       log Kow used: 5.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44841 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.244E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.85  (KowWin est)
  Log Kaw used:  -0.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.948
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9803
   Biowin2 (Non-Linear Model)     :   0.9937
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2122  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9655  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2315
   Biowin6 (MITI Non-Linear Model):   0.1986
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2890
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.5213
     BioHC Half-Life (days)     :  33.2094

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.08 Pa (0.0081 mm Hg)
  Log Koa (Koawin est  ): 5.948
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.78E-006 
       Octanol/air (Koa) model:  2.18E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0001 
       Mackay model           :  0.000222 
       Octanol/air (Koa) model:  1.74E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.6064 E-12 cm3/molecule-sec
      Half-Life =     0.292 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.506 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000161 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.038E+004
      Log Koc:  4.016 

 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 = 3.808 (BCF = 6425)
       log Kow used: 5.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.0195 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.472  hours
    Half-Life from Model Lake :      133.6  hours   (5.565 days)

 Removal In Wastewater Treatment:
    Total removal:              94.19  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    79.97  percent
    Total to Air:               13.65  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           7.01         1000       
   Water     7.67            360          1000       
   Soil      47              720          1000       
   Sediment  44.8            3.24e+003    0          
     Persistence Time: 728 hr

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