ChemSpider 2D Image | 4-Vinyldibenzo[b,d]thiophene | C14H10S

4-Vinyldibenzo[b,d]thiophene

  • Molecular FormulaC14H10S
  • Average mass210.294 Da
  • Monoisotopic mass210.050323 Da
  • ChemSpider ID9599236

More details:

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

4-Vinyldibenzo[b,d]thiophen [German] [ACD/IUPAC Name]
4-Vinyldibenzo[b,d]thiophene [ACD/IUPAC Name]
4-Vinyldibenzo[b,d]thiophène [French] [ACD/IUPAC Name]
Dibenzo[b,d]thiophene, 4-ethenyl- [ACD/Index Name]
18625-82-6 [RN]
6-ethenyl-8-thiatricyclo[7.4.0.02,?]trideca-1(9),2(7),3,5,10,12-hexaene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 372.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 133.9±5.5 °C
Index of Refraction: 1.760
Molar Refractivity: 71.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.87
ACD/BCF (pH 5.5): 2959.36
ACD/KOC (pH 5.5): 10623.75
ACD/LogD (pH 7.4): 4.87
ACD/BCF (pH 7.4): 2959.36
ACD/KOC (pH 7.4): 10623.75
Polar Surface Area: 28 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 51.2±3.0 dyne/cm
Molar Volume: 173.1±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) =  5.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  342.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.18E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000202 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):  0.1105
       log Kow used: 5.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24694 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.963E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.19  (KowWin est)
  Log Kaw used:  -3.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.829
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6474
   Biowin2 (Non-Linear Model)     :   0.5056
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7344  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5443  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1626
   Biowin6 (MITI Non-Linear Model):   0.0679
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0525
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2008
     BioHC Half-Life (days)     :  15.8769

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0269 Pa (0.000202 mm Hg)
  Log Koa (Koawin est  ): 8.829
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000111 
       Octanol/air (Koa) model:  0.000166 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00401 
       Mackay model           :  0.00883 
       Octanol/air (Koa) model:  0.0131 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.7235 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.936 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00642 (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 = 3.298 (BCF = 1987)
       log Kow used: 5.19 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      152.8  hours   (6.368 days)
    Half-Life from Model Lake :       1789  hours   (74.53 days)

 Removal In Wastewater Treatment:
    Total removal:              82.89  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    82.14  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.121           4.05         1000       
   Water     9.9             900          1000       
   Soil      56              1.8e+003     1000       
   Sediment  33.9            8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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