ChemSpider 2D Image | tert-Butyl vinyl sulfide | C6H12S

tert-Butyl vinyl sulfide

  • Molecular FormulaC6H12S
  • Average mass116.225 Da
  • Monoisotopic mass116.065971 Da
  • ChemSpider ID123188

More details:

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

2-Methyl-2-(vinylsulfanyl)propan [German] [ACD/IUPAC Name]
2-Methyl-2-(vinylsulfanyl)propane [ACD/IUPAC Name]
2-Méthyl-2-(vinylsulfanyl)propane [French] [ACD/IUPAC Name]
Propane, 2-(ethenylthio)-2-methyl- [ACD/Index Name]
tert-Butyl vinyl sulfide
14094-13-4 [RN]
MFCD00459860
PROPANE,2-(VINYLTHIO)-2-METHYL-
t-butyl vinyl sulfide

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

Density: 0.9±0.1 g/cm3
Boiling Point: 135.3±9.0 °C at 760 mmHg
Vapour Pressure: 9.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 35.7±3.0 kJ/mol
Flash Point: 26.1±15.4 °C
Index of Refraction: 1.461
Molar Refractivity: 37.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.27
ACD/LogD (pH 5.5): 2.50
ACD/BCF (pH 5.5): 46.55
ACD/KOC (pH 5.5): 543.88
ACD/LogD (pH 7.4): 2.50
ACD/BCF (pH 7.4): 46.55
ACD/KOC (pH 7.4): 543.88
Polar Surface Area: 25 Å2
Polarizability: 14.9±0.5 10-24cm3
Surface Tension: 25.0±3.0 dyne/cm
Molar Volume: 136.7±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -63.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  19.5  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  319.2
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  891.99 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.16E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.342E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -0.676  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.616
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5083
   Biowin2 (Non-Linear Model)     :   0.4098
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7302  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5266  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4538
   Biowin6 (MITI Non-Linear Model):   0.4288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0426
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.9201
     BioHC Half-Life (days)     :   8.3199

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.44E+003 Pa (18.3 mm Hg)
  Log Koa (Koawin est  ): 3.616
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-009 
       Octanol/air (Koa) model:  1.01E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-008 
       Mackay model           :  9.84E-008 
       Octanol/air (Koa) model:  8.11E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5018 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.503 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 7.14E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  178.2
      Log Koc:  2.251 

 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 = 1.564 (BCF = 36.66)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  0.00516 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.222  hours
    Half-Life from Model Lake :      103.7  hours   (4.322 days)

 Removal In Wastewater Treatment:
    Total removal:              67.94  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:     3.19  percent
    Total to Air:               64.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.19            8.52         1000       
   Water     38.3            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.764           8.1e+003     0          
     Persistence Time: 212 hr

Click to predict properties on the Chemicalize site


Advertisement