ChemSpider 2D Image | Diethyl sulfoxide | C4H10OS

Diethyl sulfoxide

  • Molecular FormulaC4H10OS
  • Average mass106.187 Da
  • Monoisotopic mass106.045235 Da
  • ChemSpider ID6027

More details:

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

(Ethylsulfinyl)ethan [German] [ACD/IUPAC Name]
(Ethylsulfinyl)ethane [ACD/IUPAC Name]
(Éthylsulfinyl)éthane [French] [ACD/IUPAC Name]
1,1'-Sulphinylbisethane
200-732-2 [EINECS]
70-29-1 [RN]
Diethyl sulfoxide [Wiki]
Diethylsulfoxide
Ethane, 1,1'-sulfinylbis- [ACD/Index Name]
(ethanesulfinyl)ethane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

030Z61382M [DBID]
AI3-52653 [DBID]
BRN 0398632 [DBID]
CCRIS 1800 [DBID]
HSDB 4342 [DBID]
NCGC00091810-01 [DBID]
NSC 139125 [DBID]
NSC 33519 [DBID]
NSC139125 [DBID]
NSC33519 [DBID]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 212.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.0±3.0 kJ/mol
Flash Point: 82.0±18.7 °C
Index of Refraction: 1.478
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.29
ACD/LogD (pH 5.5): -0.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 20.92
ACD/LogD (pH 7.4): -0.10
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.92
Polar Surface Area: 36 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 104.1±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) =  -0.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  172.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -25.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.38  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.795e+005
       log Kow used: -0.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.2198e+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 :   8.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.074E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.24  (KowWin est)
  Log Kaw used:  -5.447  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.207
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9645  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6945  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4959
   Biowin6 (MITI Non-Linear Model):   0.5886
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7289
 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):  167 Pa (1.25 mm Hg)
  Log Koa (Koawin est  ): 5.207
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.8E-008 
       Octanol/air (Koa) model:  3.95E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.5E-007 
       Mackay model           :  1.44E-006 
       Octanol/air (Koa) model:  3.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.9050 E-12 cm3/molecule-sec
      Half-Life =     0.143 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.714 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.47
      Log Koc:  1.217 

 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: -0.24 (estimated)

 Volatilization from Water:
    Henry LC:  8.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6904  hours   (287.7 days)
    Half-Life from Model Lake :  7.54E+004  hours   (3142 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       0.395           3.43         1000       
   Water     46.1            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0849          3.24e+003    0          
     Persistence Time: 370 hr

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