ChemSpider 2D Image | 2-(2-Thienyl)ethenone | C6H4OS

2-(2-Thienyl)ethenone

  • Molecular FormulaC6H4OS
  • Average mass124.160 Da
  • Monoisotopic mass123.998283 Da
  • ChemSpider ID14763187

More details:

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

2-(2-Thienyl)ethenon [German] [ACD/IUPAC Name]
2-(2-Thienyl)ethenone [ACD/IUPAC Name]
2-(2-Thiényl)éthénone [French] [ACD/IUPAC Name]
Ethenone, 2-(2-thienyl)- [ACD/Index Name]
2-(Thiophen-2-yl)ethen-1-one
929051-08-1 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 168.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.6±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 55.5±18.7 °C
Index of Refraction: 1.597
Molar Refractivity: 36.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.06
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.73
ACD/KOC (pH 5.5): 283.50
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.73
ACD/KOC (pH 7.4): 283.50
Polar Surface Area: 45 Å2
Polarizability: 14.3±0.5 10-24cm3
Surface Tension: 23.9±3.0 dyne/cm
Molar Volume: 105.7±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) =  0.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  156.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -4.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.565e+004
       log Kow used: 0.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1849.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.048E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6884
   Biowin2 (Non-Linear Model)     :   0.7765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9248  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6686  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3736
   Biowin6 (MITI Non-Linear Model):   0.3386
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4763
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  356 Pa (2.67 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.43E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.04E-007 
       Mackay model           :  6.74E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8597 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.339 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 4.89E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.71
      Log Koc:  1.248 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.05E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      22.54  hours
    Half-Life from Model Lake :      339.3  hours   (14.14 days)

 Removal In Wastewater Treatment:
    Total removal:               3.50  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                1.64  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.544           2.65         1000       
   Water     45.6            360          1000       
   Soil      53.7            720          1000       
   Sediment  0.0902          3.24e+003    0          
     Persistence Time: 300 hr

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