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ChemSpider 2D Image | 3-Vinylthiophene | C6H6S

3-Vinylthiophene

  • Molecular FormulaC6H6S
  • Average mass110.177 Da
  • Monoisotopic mass110.019020 Da
  • ChemSpider ID9063117

More details:






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

3-Vinylthiophen [German] [ACD/IUPAC Name]
3-Vinylthiophene [ACD/IUPAC Name]
3-Vinylthiophène [French] [ACD/IUPAC Name]
Thiophene, 3-ethenyl- [ACD/Index Name]
13679-64-6 [RN]
3-ethenylthiophene
3-ETHENYLTHIOPHENE|3-ETHENYLTHIOPHENE
3-vinyl thiophene
MFCD07438049 [MDL number]
PS-11981
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 151.7±9.0 °C at 760 mmHg
Vapour Pressure: 4.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.3±3.0 kJ/mol
Flash Point: 29.2±4.9 °C
Index of Refraction: 1.594
Molar Refractivity: 35.6±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.49
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.29
ACD/KOC (pH 5.5): 591.08
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.29
ACD/KOC (pH 7.4): 591.08
Polar Surface Area: 28 Å2
Polarizability: 14.1±0.5 10-24cm3
Surface Tension: 35.2±3.0 dyne/cm
Molar Volume: 104.9±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -16.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.83  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  521.5
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  422.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.867E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -1.212  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6951
   Biowin2 (Non-Linear Model)     :   0.8091
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4276
   Biowin6 (MITI Non-Linear Model):   0.4479
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3292
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1166
     BioHC Half-Life (days)     :  13.0805

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  344 Pa (2.58 mm Hg)
  Log Koa (Koawin est  ): 3.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-009 
       Octanol/air (Koa) model:  2.1E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-007 
       Mackay model           :  6.98E-007 
       Octanol/air (Koa) model:  1.68E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  35.2597 E-12 cm3/molecule-sec
      Half-Life =     0.303 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.640 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): 5.06E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  280.7
      Log Koc:  2.448 

 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 = 1.391 (BCF = 24.59)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  0.0015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.481  hours
    Half-Life from Model Lake :      104.2  hours   (4.34 days)

 Removal In Wastewater Treatment:
    Total removal:              39.98  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     2.91  percent
    Total to Air:               37.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.81            4.68         1000       
   Water     29.4            360          1000       
   Soil      68.5            720          1000       
   Sediment  0.296           3.24e+003    0          
     Persistence Time: 228 hr




                    

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