ChemSpider 2D Image | 1,1-Bis(methylsulfanyl)-1,3-butadiene | C6H10S2

1,1-Bis(methylsulfanyl)-1,3-butadiene

  • Molecular FormulaC6H10S2
  • Average mass146.274 Da
  • Monoisotopic mass146.022385 Da
  • ChemSpider ID506660

More details:






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

1,1-Bis(methylsulfanyl)-1,3-butadien [German] [ACD/IUPAC Name]
1,1-Bis(methylsulfanyl)-1,3-butadiene [ACD/IUPAC Name]
1,1-Bis(méthylsulfanyl)-1,3-butadiène [French] [ACD/IUPAC Name]
1,3-Butadiene, 1,1-bis(methylthio)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 246.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 106.0±19.7 °C
Index of Refraction: 1.544
Molar Refractivity: 45.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 47.06
ACD/KOC (pH 5.5): 548.18
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 47.06
ACD/KOC (pH 7.4): 548.18
Polar Surface Area: 51 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 144.0±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  199.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.367  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  324.5
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1738.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.94E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -2.391  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.181
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6779
   Biowin2 (Non-Linear Model)     :   0.7174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8759  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6367  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3026
   Biowin6 (MITI Non-Linear Model):   0.1760
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3828
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.4022
     BioHC Half-Life (days)     :   2.5249

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  44.8 Pa (0.336 mm Hg)
  Log Koa (Koawin est  ): 5.181
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.7E-008 
       Octanol/air (Koa) model:  3.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.42E-006 
       Mackay model           :  5.36E-006 
       Octanol/air (Koa) model:  2.98E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.5216 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.870 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 3.89E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.2
      Log Koc:  2.669 

 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 = 1.450 (BCF = 28.21)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  9.94E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.358  hours
    Half-Life from Model Lake :      192.6  hours   (8.024 days)

 Removal In Wastewater Treatment:
    Total removal:               8.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.02  percent
    Total to Air:                4.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.243           1.66         1000       
   Water     23.3            360          1000       
   Soil      76.2            720          1000       
   Sediment  0.265           3.24e+003    0          
     Persistence Time: 407 hr




                    

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