ChemSpider 2D Image | 1,1'-Sulfanediylbis(4-ethynylbenzene) | C16H10S

1,1'-Sulfanediylbis(4-ethynylbenzene)

  • Molecular FormulaC16H10S
  • Average mass234.316 Da
  • Monoisotopic mass234.050323 Da
  • ChemSpider ID8189842

More details:

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

1,1'-Sulfandiylbis(4-ethinylbenzol) [German] [ACD/IUPAC Name]
1,1'-Sulfanediylbis(4-ethynylbenzene) [ACD/IUPAC Name]
1,1'-Sulfanediylbis(4-éthynylbenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-thiobis[4-ethynyl- [ACD/Index Name]
1-ethynyl-4-[(4-ethynylphenyl)sulfanyl]benzene
27594-21-4 [RN]
4,4'-diethynyldiphenyl sulfide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 380.6±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.4±3.0 kJ/mol
Flash Point: 180.3±20.4 °C
Index of Refraction: 1.662
Molar Refractivity: 73.6±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.47
ACD/BCF (pH 5.5): 1471.90
ACD/KOC (pH 5.5): 6444.16
ACD/LogD (pH 7.4): 4.47
ACD/BCF (pH 7.4): 1471.90
ACD/KOC (pH 7.4): 6444.16
Polar Surface Area: 25 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 56.5±5.0 dyne/cm
Molar Volume: 199.0±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.91E-006  (Modified Grain method)
    Subcooled liquid VP: 8.31E-005 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):  2.189
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22668 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -4.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.029
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6360
   Biowin2 (Non-Linear Model)     :   0.4210
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6814  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5097  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0808
   Biowin6 (MITI Non-Linear Model):   0.0363
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0726
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7242
     BioHC Half-Life (days)     :   5.2991

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0111 Pa (8.31E-005 mm Hg)
  Log Koa (Koawin est  ): 9.029
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000271 
       Octanol/air (Koa) model:  0.000262 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00969 
       Mackay model           :  0.0212 
       Octanol/air (Koa) model:  0.0206 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1519 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.727 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.072000 E-17 cm3/molecule-sec
      Half-Life =    15.917 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0154 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.106E+005
      Log Koc:  5.044 

 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 = 3.015 (BCF = 1034)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      595.1  hours   (24.8 days)
    Half-Life from Model Lake :       6620  hours   (275.8 days)

 Removal In Wastewater Treatment:
    Total removal:              71.20  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.55  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.289           9.23         1000       
   Water     13              900          1000       
   Soil      66.6            1.8e+003     1000       
   Sediment  20.1            8.1e+003     0          
     Persistence Time: 1.33e+003 hr

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