ChemSpider 2D Image | 1-Ethynyl-2-(methylsulfanyl)benzene | C9H8S

1-Ethynyl-2-(methylsulfanyl)benzene

  • Molecular FormulaC9H8S
  • Average mass148.225 Da
  • Monoisotopic mass148.034668 Da
  • ChemSpider ID513101

More details:

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

1-Ethinyl-2-(methylsulfanyl)benzol [German] [ACD/IUPAC Name]
1-Ethynyl-2-(methylsulfanyl)benzene [ACD/IUPAC Name]
1-Éthynyl-2-(méthylsulfanyl)benzène [French] [ACD/IUPAC Name]
Benzene, 1-ethynyl-2-(methylthio)- [ACD/Index Name]
(2-ethynylphenyl)(methyl)sulfane
<(o-methylthio)phenyl>acetylene
2-methylsulfanylphenylethyne
78905-08-5 [RN]
Benzene, 1-ethynyl-2-(methylthio)- (9CI)
MFCD17281920

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

Density: 1.1±0.1 g/cm3
Boiling Point: 220.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.8±3.0 kJ/mol
Flash Point: 81.4±19.3 °C
Index of Refraction: 1.589
Molar Refractivity: 46.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.89
ACD/LogD (pH 5.5): 3.05
ACD/BCF (pH 5.5): 122.85
ACD/KOC (pH 5.5): 1089.41
ACD/LogD (pH 7.4): 3.05
ACD/BCF (pH 7.4): 122.85
ACD/KOC (pH 7.4): 1089.41
Polar Surface Area: 25 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 43.5±5.0 dyne/cm
Molar Volume: 137.8±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) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0548  (Modified Grain method)
    Subcooled liquid VP: 0.0614 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):  278.5
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.497 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.45E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.838E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -2.851  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.711
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6770
   Biowin2 (Non-Linear Model)     :   0.7118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8716  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3045
   Biowin6 (MITI Non-Linear Model):   0.2221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.5433
     BioHC Half-Life (days)     :   3.4938

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.19 Pa (0.0614 mm Hg)
  Log Koa (Koawin est  ): 5.711
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.66E-007 
       Octanol/air (Koa) model:  1.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.32E-005 
       Mackay model           :  2.93E-005 
       Octanol/air (Koa) model:  1.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.6368 E-12 cm3/molecule-sec
      Half-Life =     0.731 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.769 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): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1654
      Log Koc:  3.219 

 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 = 1.503 (BCF = 31.82)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.45E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       21.9  hours
    Half-Life from Model Lake :        341  hours   (14.21 days)

 Removal In Wastewater Treatment:
    Total removal:               6.40  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.50  percent
    Total to Air:                1.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.66            17.1         1000       
   Water     24.2            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.313           3.24e+003    0          
     Persistence Time: 443 hr

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