ChemSpider 2D Image | 3-Ethynylthiophene | C6H4S

3-Ethynylthiophene

  • Molecular FormulaC6H4S
  • Average mass108.161 Da
  • Monoisotopic mass108.003372 Da
  • ChemSpider ID2786506

More details:

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

3-Ethinylthiophen [German] [ACD/IUPAC Name]
3-Ethynylthiophene [ACD/IUPAC Name]
3-Éthynylthiophène [French] [ACD/IUPAC Name]
67237-53-0 [RN]
MFCD04039973 [MDL number]
Thiophene, 3-ethynyl- [ACD/Index Name]
(Thien-3-yl)acetylene
(thiophen-3-yl)acetylene
141580-94-1 [RN]
3-​ethynylthiophene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

578797_ALDRICH [DBID]
CCRIS 4693 [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: 150.0±13.0 °C at 760 mmHg
Vapour Pressure: 5.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.1±3.0 kJ/mol
Flash Point: 28.4±6.0 °C
Index of Refraction: 1.571
Molar Refractivity: 32.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.88
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 23.28
ACD/KOC (pH 5.5): 331.19
ACD/LogD (pH 7.4): 2.10
ACD/BCF (pH 7.4): 23.28
ACD/KOC (pH 7.4): 331.19
Polar Surface Area: 28 Å2
Polarizability: 12.7±0.5 10-24cm3
Surface Tension: 42.4±5.0 dyne/cm
Molar Volume: 97.2±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) =  2.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  166.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1846
       log Kow used: 2.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  786.29 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.43E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.411E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.08  (KowWin est)
  Log Kaw used:  -1.580  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.660
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6961
   Biowin2 (Non-Linear Model)     :   0.8135
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9602  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6917  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4150
   Biowin6 (MITI Non-Linear Model):   0.4412
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5498
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1365
     BioHC Half-Life (days)     :  13.6942

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  223 Pa (1.67 mm Hg)
  Log Koa (Koawin est  ): 3.660
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-008 
       Octanol/air (Koa) model:  1.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-007 
       Mackay model           :  1.08E-006 
       Octanol/air (Koa) model:  8.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.9853 E-12 cm3/molecule-sec
      Half-Life =     0.892 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.709 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): 7.82E-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 = 0.902 (BCF = 7.973)
       log Kow used: 2.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.000643 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.008  hours
    Half-Life from Model Lake :      109.1  hours   (4.546 days)

 Removal In Wastewater Treatment:
    Total removal:              23.52  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.86  percent
    Total to Air:               21.59  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       7.58            20.8         1000       
   Water     36.6            360          1000       
   Soil      55.7            720          1000       
   Sediment  0.141           3.24e+003    0          
     Persistence Time: 205 hr

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