ChemSpider 2D Image | [(methylthio)ethynyl]benzene | C9H8S

[(methylthio)ethynyl]benzene

  • Molecular FormulaC9H8S
  • Average mass148.225 Da
  • Monoisotopic mass148.034668 Da
  • ChemSpider ID555727

More details:

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

[(Methylsulfanyl)ethinyl]benzol [German] [ACD/IUPAC Name]
[(Methylsulfanyl)ethynyl]benzene [ACD/IUPAC Name]
[(Méthylsulfanyl)éthynyl]benzène [French] [ACD/IUPAC Name]
[(methylthio)ethynyl]benzene
benzene, [(methylthio)ethynyl]-
Benzene, [2-(methylthio)ethynyl]- [ACD/Index Name]
Methyl phenylethynyl sulfide
7714-33-2 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 237.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.5±3.0 kJ/mol
Flash Point: 98.3±19.7 °C
Index of Refraction: 1.599
Molar Refractivity: 46.7±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.15
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.76
ACD/KOC (pH 5.5): 2571.17
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.76
ACD/KOC (pH 7.4): 2571.17
Polar Surface Area: 25 Å2
Polarizability: 18.5±0.5 10-24cm3
Surface Tension: 44.8±5.0 dyne/cm
Molar Volume: 136.6±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  46.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0279  (Modified Grain method)
    Subcooled liquid VP: 0.0435 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):  685.5
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.86 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.38E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.938E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -2.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8051
   Biowin2 (Non-Linear Model)     :   0.9372
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8936  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6388  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3127
   Biowin6 (MITI Non-Linear Model):   0.2436
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4975
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5852
     BioHC Half-Life (days)     :   3.8481

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.8 Pa (0.0435 mm Hg)
  Log Koa (Koawin est  ): 5.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-007 
       Octanol/air (Koa) model:  2.81E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.87E-005 
       Mackay model           :  4.14E-005 
       Octanol/air (Koa) model:  2.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7808 E-12 cm3/molecule-sec
      Half-Life =     0.347 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.170 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): 3E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1761
      Log Koc:  3.246 

 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 = 1.150 (BCF = 14.13)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  5.38E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.49  hours
    Half-Life from Model Lake :      260.2  hours   (10.84 days)

 Removal In Wastewater Treatment:
    Total removal:               5.55  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.69  percent
    Total to Air:                2.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.08            8.25         1000       
   Water     26.6            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.159           3.24e+003    0          
     Persistence Time: 402 hr

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