ChemSpider 2D Image | 1,4-Bis(methylsulfanyl)-1,3-butadiyne | C6H6S2

1,4-Bis(methylsulfanyl)-1,3-butadiyne

  • Molecular FormulaC6H6S2
  • Average mass142.242 Da
  • Monoisotopic mass141.991089 Da
  • ChemSpider ID9587330

More details:

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

1,3-Butadiyne, 1,4-bis(methylthio)- [ACD/Index Name]
1,4-Bis(methylsulfanyl)-1,3-butadiin [German] [ACD/IUPAC Name]
1,4-Bis(methylsulfanyl)-1,3-butadiyne [ACD/IUPAC Name]
1,4-Bis(méthylsulfanyl)-1,3-butadiyne [French] [ACD/IUPAC Name]
625830-05-9 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 221.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 89.9±19.7 °C
Index of Refraction: 1.601
Molar Refractivity: 41.9±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.97
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 343.92
ACD/KOC (pH 5.5): 2276.13
ACD/LogD (pH 7.4): 3.64
ACD/BCF (pH 7.4): 343.92
ACD/KOC (pH 7.4): 2276.13
Polar Surface Area: 51 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 52.3±3.0 dyne/cm
Molar Volume: 122.1±3.0 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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  56.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0415  (Modified Grain method)
    Subcooled liquid VP: 0.0804 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):  3656
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1940 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.94E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -2.793  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6798
   Biowin2 (Non-Linear Model)     :   0.7289
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8849  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6425  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2898
   Biowin6 (MITI Non-Linear Model):   0.1763
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4288
     BioHC Half-Life (days)     :   2.6841

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  10.7 Pa (0.0804 mm Hg)
  Log Koa (Koawin est  ): 4.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.8E-007 
       Octanol/air (Koa) model:  5.79E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.01E-005 
       Mackay model           :  2.24E-005 
       Octanol/air (Koa) model:  4.64E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.7216 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.695 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.006000 E-17 cm3/molecule-sec
      Half-Life =   191.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.62E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  506.7
      Log Koc:  2.705 

 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 = 0.518 (BCF = 3.294)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      18.94  hours
    Half-Life from Model Lake :      306.6  hours   (12.78 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  percent
    Total to Air:                2.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.62            3.39         1000       
   Water     37.9            360          1000       
   Soil      61.4            720          1000       
   Sediment  0.0942          3.24e+003    0          
     Persistence Time: 330 hr

Click to predict properties on the Chemicalize site


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