ChemSpider 2D Image | 1-(Ethylsulfinyl)-2-(methylsulfanyl)ethane | C5H12OS2

1-(Ethylsulfinyl)-2-(methylsulfanyl)ethane

  • Molecular FormulaC5H12OS2
  • Average mass152.278 Da
  • Monoisotopic mass152.032959 Da
  • ChemSpider ID160358

More details:

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

1-(Ethylsulfinyl)-2-(methylsulfanyl)ethan [German] [ACD/IUPAC Name]
1-(Ethylsulfinyl)-2-(methylsulfanyl)ethane [ACD/IUPAC Name]
1-(Éthylsulfinyl)-2-(méthylsulfanyl)éthane [French] [ACD/IUPAC Name]
Ethane, 1-(ethylsulfinyl)-2-(methylthio)- [ACD/Index Name]
1-(ETHANESULFINYL)-2-(METHYLSULFANYL)ETHANE
104960-30-7 [RN]
114828-47-6 [RN]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 306.6±25.0 °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: 139.2±23.2 °C
Index of Refraction: 1.538
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.11
ACD/LogD (pH 5.5): 0.82
ACD/BCF (pH 5.5): 2.46
ACD/KOC (pH 5.5): 66.24
ACD/LogD (pH 7.4): 0.82
ACD/BCF (pH 7.4): 2.46
ACD/KOC (pH 7.4): 66.24
Polar Surface Area: 62 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 47.2±3.0 dyne/cm
Molar Volume: 134.5±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) =  -0.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  247.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.031  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.003e+005
       log Kow used: -0.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3982e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.32E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.192E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.15  (KowWin est)
  Log Kaw used:  -7.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.269
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.6998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8627  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6280  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4082
   Biowin6 (MITI Non-Linear Model):   0.3675
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7549
 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):  4.03 Pa (0.0302 mm Hg)
  Log Koa (Koawin est  ): 7.269
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.45E-007 
       Octanol/air (Koa) model:  4.56E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.69E-005 
       Mackay model           :  5.96E-005 
       Octanol/air (Koa) model:  0.000365 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1349 E-12 cm3/molecule-sec
      Half-Life =     0.121 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.456 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.33E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.02
      Log Koc:  1.748 

 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: -0.15 (estimated)

 Volatilization from Water:
    Henry LC:  9.32E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.752E+005  hours   (3.23E+004 days)
    Half-Life from Model Lake : 8.457E+006  hours   (3.524E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0207          2.91         1000       
   Water     39.1            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 562 hr

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