ChemSpider 2D Image | Dibenzothiophene,4-ethyl- | C14H12S

Dibenzothiophene,4-ethyl-

  • Molecular FormulaC14H12S
  • Average mass212.310 Da
  • Monoisotopic mass212.065964 Da
  • ChemSpider ID160827

More details:

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

4-Ethyldibenzo[b,d]thiophen [German] [ACD/IUPAC Name]
4-Ethyldibenzo[b,d]thiophene [ACD/IUPAC Name]
4-Éthyldibenzo[b,d]thiophène [French] [ACD/IUPAC Name]
89816-99-9 [RN]
Dibenzo[b,d]thiophene, 4-ethyl- [ACD/Index Name]
Dibenzothiophene,4-ethyl-
4-EDBT
4-ETHYLDIBENZOTHIOPHENE
Dibenzothiophene, 4-ethyl
Dibenzothiophene, 4-ethyl-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 359.3±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.1±3.0 kJ/mol
Flash Point: 127.5±5.5 °C
Index of Refraction: 1.704
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3365.07
ACD/KOC (pH 5.5): 11647.08
ACD/LogD (pH 7.4): 4.94
ACD/BCF (pH 7.4): 3365.07
ACD/KOC (pH 7.4): 11647.08
Polar Surface Area: 28 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 180.0±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  343.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000193 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):  0.0825
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24095 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.006E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -3.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.514
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7011
   Biowin2 (Non-Linear Model)     :   0.6390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0828
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0333
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3012
     BioHC Half-Life (days)     :  20.0083

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0257 Pa (0.000193 mm Hg)
  Log Koa (Koawin est  ): 8.514
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000117 
       Octanol/air (Koa) model:  8.02E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00419 
       Mackay model           :  0.00924 
       Octanol/air (Koa) model:  0.00637 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0228 E-12 cm3/molecule-sec
      Half-Life =     0.509 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00672 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.608E+004
      Log Koc:  4.557 

 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 = 3.403 (BCF = 2531)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      54.81  hours   (2.284 days)
    Half-Life from Model Lake :      720.1  hours   (30 days)

 Removal In Wastewater Treatment:
    Total removal:              85.75  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.94  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.314           12.2         1000       
   Water     8.48            900          1000       
   Soil      52.4            1.8e+003     1000       
   Sediment  38.8            8.1e+003     0          
     Persistence Time: 1.66e+003 hr

Click to predict properties on the Chemicalize site


Advertisement