ChemSpider 2D Image | [(Phenylethynyl)sulfanyl]benzene | C14H10S

[(Phenylethynyl)sulfanyl]benzene

  • Molecular FormulaC14H10S
  • Average mass210.294 Da
  • Monoisotopic mass210.050323 Da
  • ChemSpider ID191372

More details:






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

[(Phenylethinyl)sulfanyl]benzol [German] [ACD/IUPAC Name]
[(Phenylethynyl)sulfanyl]benzene [ACD/IUPAC Name]
[(Phényléthynyl)sulfanyl]benzène [French] [ACD/IUPAC Name]
Benzene, [(2-phenylethynyl)thio]- [ACD/Index Name]
2-PHENYLETHYNYLSULFANYLBENZENE
35460-31-2 [RN]
40256-88-0 [RN]
phenylsulphenyl-2-phenylethyne

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

NSC3654 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 340.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.1±3.0 kJ/mol
Flash Point: 163.6±20.2 °C
Index of Refraction: 1.661
Molar Refractivity: 66.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.90
ACD/LogD (pH 5.5): 5.03
ACD/BCF (pH 5.5): 3916.51
ACD/KOC (pH 5.5): 12983.46
ACD/LogD (pH 7.4): 5.03
ACD/BCF (pH 7.4): 3916.51
ACD/KOC (pH 7.4): 12983.46
Polar Surface Area: 25 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 52.9±5.0 dyne/cm
Molar Volume: 180.7±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) =  4.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.07E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000296 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):  12.76
       log Kow used: 4.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3922 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.099E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.08  (KowWin est)
  Log Kaw used:  -3.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9036
   Biowin2 (Non-Linear Model)     :   0.9739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7785  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1687
   Biowin6 (MITI Non-Linear Model):   0.0876
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8081
     BioHC Half-Life (days)     :   6.4282

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0395 Pa (0.000296 mm Hg)
  Log Koa (Koawin est  ): 7.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.6E-005 
       Octanol/air (Koa) model:  6.75E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00274 
       Mackay model           :  0.00604 
       Octanol/air (Koa) model:  0.000539 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5907 E-12 cm3/molecule-sec
      Half-Life =     0.264 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.162 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): 0.00439 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.440 (BCF = 275.1)
       log Kow used: 4.08 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      80.83  hours   (3.368 days)
    Half-Life from Model Lake :       1003  hours   (41.81 days)

 Removal In Wastewater Treatment:
    Total removal:              34.16  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.42  percent
    Total to Air:                0.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.598           6.27         1000       
   Water     23              360          1000       
   Soil      72.9            720          1000       
   Sediment  3.49            3.24e+003    0          
     Persistence Time: 475 hr




                    

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