ChemSpider 2D Image | 2-[(E)-2-(Phenylsulfanyl)vinyl]thiophene | C12H10S2

2-[(E)-2-(Phenylsulfanyl)vinyl]thiophene

  • Molecular FormulaC12H10S2
  • Average mass218.338 Da
  • Monoisotopic mass218.022385 Da
  • ChemSpider ID9797387

  • Double-bond stereo - Double-bond stereo

More details:

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

2-[(E)-2-(Phenylsulfanyl)vinyl]thiophen [German] [ACD/IUPAC Name]
2-[(E)-2-(Phenylsulfanyl)vinyl]thiophene [ACD/IUPAC Name]
2-[(E)-2-(Phénylsulfanyl)vinyl]thiophène [French] [ACD/IUPAC Name]
Thiophene, 2-[(E)-2-(phenylthio)ethenyl]- [ACD/Index Name]
123432-00-8 [RN]
2-(2-(phenylthio)vinyl)thiophene
THIOPHENE, 2-[(1E)-2-(PHENYLTHIO)ETHENYL]-

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

Density: 1.2±0.1 g/cm3
Boiling Point: 351.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.3±3.0 kJ/mol
Flash Point: 166.5±25.7 °C
Index of Refraction: 1.661
Molar Refractivity: 66.8±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 981.29
ACD/KOC (pH 5.5): 4820.90
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 981.29
ACD/KOC (pH 7.4): 4820.90
Polar Surface Area: 54 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 50.7±5.0 dyne/cm
Molar Volume: 180.8±5.0 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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.44E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000281 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):  6.164
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.478 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.535E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.759
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7717
   Biowin2 (Non-Linear Model)     :   0.8465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7387  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5376  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1407
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1438
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.3156
     BioHC Half-Life (days)     :  20.6838

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0375 Pa (0.000281 mm Hg)
  Log Koa (Koawin est  ): 7.759
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.01E-005 
       Octanol/air (Koa) model:  1.41E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00288 
       Mackay model           :  0.00636 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.9304 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  85.5304 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.647 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.501 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.00462 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.083E+004
      Log Koc:  4.319 

 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 = 2.686 (BCF = 485.7)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      82.36  hours   (3.432 days)
    Half-Life from Model Lake :       1022  hours   (42.6 days)

 Removal In Wastewater Treatment:
    Total removal:              50.87  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.11  percent
    Total to Air:                0.28  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.124           2.93         1000       
   Water     15.2            900          1000       
   Soil      75.7            1.8e+003     1000       
   Sediment  9.05            8.1e+003     0          
     Persistence Time: 1.14e+003 hr

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