ChemSpider 2D Image | tert-Butyl 2-thienyl sulfoxide | C8H12OS2

tert-Butyl 2-thienyl sulfoxide

  • Molecular FormulaC8H12OS2
  • Average mass188.310 Da
  • Monoisotopic mass188.032959 Da
  • ChemSpider ID686386

More details:

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

2-(tert-Butylsulfinyl)thiophene
2-[(2-Methyl-2-propanyl)sulfinyl]thiophen [German] [ACD/IUPAC Name]
2-[(2-Methyl-2-propanyl)sulfinyl]thiophene [ACD/IUPAC Name]
2-[(2-Méthyl-2-propanyl)sulfinyl]thiophène [French] [ACD/IUPAC Name]
tert-Butyl 2-thienyl sulfoxide
Thiophene, 2-[(1,1-dimethylethyl)sulfinyl]- [ACD/Index Name]
2-(2-Methyl-propane-2-sulfinyl)-thiophene
2-(2-METHYLPROPANE-2-SULFINYL)THIOPHENE
tert-butyl thiophen-2-yl sulfoxide

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

MLS000532673 [DBID]
SMR000140111 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 306.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 139.0±20.4 °C
Index of Refraction: 1.581
Molar Refractivity: 52.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 70.91
ACD/KOC (pH 5.5): 735.13
ACD/LogD (pH 7.4): 2.74
ACD/BCF (pH 7.4): 70.91
ACD/KOC (pH 7.4): 735.13
Polar Surface Area: 65 Å2
Polarizability: 20.7±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 156.8±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) =  2.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000826  (Modified Grain method)
    Subcooled liquid VP: 0.00261 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):  787.1
       log Kow used: 2.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.600E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.11  (KowWin est)
  Log Kaw used:  -6.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4740
   Biowin2 (Non-Linear Model)     :   0.1997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5709  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4226  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2454
   Biowin6 (MITI Non-Linear Model):   0.1098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0232
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.348 Pa (0.00261 mm Hg)
  Log Koa (Koawin est  ): 8.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-006 
       Octanol/air (Koa) model:  6.14E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000311 
       Mackay model           :  0.000689 
       Octanol/air (Koa) model:  0.00489 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.5393 E-12 cm3/molecule-sec
      Half-Life =     0.171 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  245.8
      Log Koc:  2.391 

 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 = 0.927 (BCF = 8.444)
       log Kow used: 2.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.376E+004  hours   (2657 days)
    Half-Life from Model Lake : 6.957E+005  hours   (2.899E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.36  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0765          4.1          1000       
   Water     23.7            900          1000       
   Soil      76.1            1.8e+003     1000       
   Sediment  0.105           8.1e+003     0          
     Persistence Time: 1.18e+003 hr

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