ChemSpider 2D Image | 2-Ethynyl-5-phenylthiophene | C12H8S

2-Ethynyl-5-phenylthiophene

  • Molecular FormulaC12H8S
  • Average mass184.257 Da
  • Monoisotopic mass184.034668 Da
  • ChemSpider ID118545

More details:

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

2-Ethinyl-5-phenylthiophen [German] [ACD/IUPAC Name]
2-Ethynyl-5-phenylthiophene [ACD/IUPAC Name]
2-Éthynyl-5-phénylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2-ethynyl-5-phenyl- [ACD/Index Name]
1665-35-6 [RN]
16958-56-8 [RN]
2-Phenyl-5-ethylnylthiophene
2-phenyl-5-ethynylthiophene
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443149/
MFCD18207406

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 308.1±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 103.2±10.8 °C
    Index of Refraction: 1.637
    Molar Refractivity: 56.7±0.4 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.96
    ACD/LogD (pH 5.5): 3.82
    ACD/BCF (pH 5.5): 473.12
    ACD/KOC (pH 5.5): 2859.90
    ACD/LogD (pH 7.4): 3.82
    ACD/BCF (pH 7.4): 473.12
    ACD/KOC (pH 7.4): 2859.90
    Polar Surface Area: 28 Å2
    Polarizability: 22.5±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 157.9±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) =  3.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  315.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000182  (Modified Grain method)
    Subcooled liquid VP: 0.000868 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):  27.37
       log Kow used: 3.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.94E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.612E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.84  (KowWin est)
  Log Kaw used:  -2.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7879
   Biowin2 (Non-Linear Model)     :   0.8995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5868  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2215
   Biowin6 (MITI Non-Linear Model):   0.1243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3863
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2206
     BioHC Half-Life (days)     :  16.6173

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.116 Pa (0.000868 mm Hg)
  Log Koa (Koawin est  ): 6.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.59E-005 
       Octanol/air (Koa) model:  8.41E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000935 
       Mackay model           :  0.00207 
       Octanol/air (Koa) model:  6.73E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0480 E-12 cm3/molecule-sec
      Half-Life =     0.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.738 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0015 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.061E+004
      Log Koc:  4.026 

 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 = 2.260 (BCF = 181.9)
       log Kow used: 3.84 (estimated)

 Volatilization from Water:
    Henry LC:  4.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      17.47  hours
    Half-Life from Model Lake :      304.4  hours   (12.68 days)

 Removal In Wastewater Treatment:
    Total removal:              25.06  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.82  percent
    Total to Air:                1.99  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.3             13.2         1000       
   Water     21.8            360          1000       
   Soil      74.9            720          1000       
   Sediment  1.97            3.24e+003    0          
     Persistence Time: 459 hr

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