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ChemSpider 2D Image | 2-(Ethylsulfinyl)butane | C6H14OS

2-(Ethylsulfinyl)butane

  • Molecular FormulaC6H14OS
  • Average mass134.240 Da
  • Monoisotopic mass134.076538 Da
  • ChemSpider ID455895

More details:

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

2-(Ethylsulfinyl)butan [German] [ACD/IUPAC Name]
2-(Ethylsulfinyl)butane [ACD/IUPAC Name]
2-(Éthylsulfinyl)butane [French] [ACD/IUPAC Name]
Butane, 2-(ethylsulfinyl)- [ACD/Index Name]
sec-Butyl ethyl sulfoxide
7694-18-0 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 235.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 96.4±18.7 °C
Index of Refraction: 1.475
Molar Refractivity: 38.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.59
ACD/LogD (pH 5.5): 1.28
ACD/BCF (pH 5.5): 5.55
ACD/KOC (pH 5.5): 118.65
ACD/LogD (pH 7.4): 1.28
ACD/BCF (pH 7.4): 5.55
ACD/KOC (pH 7.4): 118.65
Polar Surface Area: 36 Å2
Polarizability: 15.3±0.5 10-24cm3
Surface Tension: 37.1±3.0 dyne/cm
Molar Volume: 137.5±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) =  0.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  201.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.338  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.375e+004
       log Kow used: 0.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  75391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.514E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.67  (KowWin est)
  Log Kaw used:  -5.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6836
   Biowin2 (Non-Linear Model)     :   0.7507
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9025  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6541  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3622
   Biowin6 (MITI Non-Linear Model):   0.3700
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4835
 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):  41.3 Pa (0.31 mm Hg)
  Log Koa (Koawin est  ): 5.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.26E-008 
       Octanol/air (Koa) model:  1.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.62E-006 
       Mackay model           :  5.81E-006 
       Octanol/air (Koa) model:  1.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.5482 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.466 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  50.22
      Log Koc:  1.701 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.67 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4406  hours   (183.6 days)
    Half-Life from Model Lake : 4.816E+004  hours   (2007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.372           2.93         1000       
   Water     45.1            360          1000       
   Soil      54.4            720          1000       
   Sediment  0.0862          3.24e+003    0          
     Persistence Time: 362 hr

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