ChemSpider 2D Image | 2-(2-Phenylvinyl)thiophene | C12H10S

2-(2-Phenylvinyl)thiophene

  • Molecular FormulaC12H10S
  • Average mass186.273 Da
  • Monoisotopic mass186.050323 Da
  • ChemSpider ID121693

More details:

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

2-(2-Phenylvinyl)thiophen [German] [ACD/IUPAC Name]
2-(2-Phenylvinyl)thiophene [ACD/IUPAC Name]
2-(2-Phénylvinyl)thiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(2-phenylethenyl)- [ACD/Index Name]
26708-50-9 [RN]
2-Styryl-thiophene
3783-65-1 [RN]
MFCD00179919

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

IFLab1_006156 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 294.4±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 96.8±6.6 °C
Index of Refraction: 1.691
Molar Refractivity: 62.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.65
ACD/LogD (pH 5.5): 4.21
ACD/BCF (pH 5.5): 927.07
ACD/KOC (pH 5.5): 4628.69
ACD/LogD (pH 7.4): 4.21
ACD/BCF (pH 7.4): 927.07
ACD/KOC (pH 7.4): 4628.69
Polar Surface Area: 28 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 162.1±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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000854  (Modified Grain method)
    Subcooled liquid VP: 0.00226 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):  9.999
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.093E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -2.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.8969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8095  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5839  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2361
   Biowin6 (MITI Non-Linear Model):   0.1378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1438
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2492
     BioHC Half-Life (days)     :  17.7513

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.301 Pa (0.00226 mm Hg)
  Log Koa (Koawin est  ): 6.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.96E-006 
       Octanol/air (Koa) model:  1.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000359 
       Mackay model           :  0.000796 
       Octanol/air (Koa) model:  0.000156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.1928 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  74.7928 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.910 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.716 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    12.599999 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.183 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.091 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000578 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.645 (BCF = 441.8)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.28  hours
    Half-Life from Model Lake :      259.4  hours   (10.81 days)

 Removal In Wastewater Treatment:
    Total removal:              48.68  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.48  percent
    Total to Air:                1.74  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.162           1.39         1000       
   Water     20.3            360          1000       
   Soil      74              720          1000       
   Sediment  5.46            3.24e+003    0          
     Persistence Time: 467 hr

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