ChemSpider 2D Image | Dimethyldiselane | C2H6Se2

Dimethyldiselane

  • Molecular FormulaC2H6Se2
  • Average mass187.989 Da
  • Monoisotopic mass189.879990 Da
  • ChemSpider ID21967

More details:






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

230-410-7 [EINECS]
7101-31-7 [RN]
Dimethyl Diselenide
Dimethyldiselan [German] [ACD/IUPAC Name]
Dimethyldiselane [ACD/IUPAC Name]
Diméthyldisélane [French] [ACD/IUPAC Name]
Dimethyldiselenide
Diselane, 1,2-dimethyl- [ACD/Index Name]
Methyl diselenide
MFCD00008254 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

328502_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      886.4 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 280 C; End time: 30 min; Start time: 2 min; CAS no: 7101317; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tsai, J.H.; Hiserodt, R.D.; Ho, C.-T.; Hartman, T.G.; Rosen, R.T., Determination of volatile organic selenium compounds from the Maillard reaction in a selenomethionine - glucose model system, J. Agric. Food Chem., 46, 1998, 2541-2545.) NIST Spectra nist ri
      848 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 50 C; CAS no: 7101317; Active phase: SE-30 (10 %) + CW-20M (1 %); Carrier gas: Nitrogen; Substrate: Chromosorb W DCMS (100-120 mesh); Data type: Normal alkane RI; Authors: Hillen, L.W.; Werner, R.L., Correlation of retention index data for dimethyl polysulfides, polyselenides, and related thiaselena-alkanes, J. Chromatogr., 79, 1973, 318-321.) NIST Spectra nist ri
      889 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column length: 5 ft; Column type: Packed; Start T: 112 C; CAS no: 7101317; Active phase: SE-30 (10 %) + CW-20M (1 %); Carrier gas: Nitrogen; Substrate: Chromosorb W DCMS (100-120 mesh); Data type: Normal alkane RI; Authors: Hillen, L.W.; Werner, R.L., Correlation of retention index data for dimethyl polysulfides, polyselenides, and related thiaselena-alkanes, J. Chromatogr., 79, 1973, 318-321.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density:
Boiling Point: 158.9±23.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 60.0±0.0 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.94
ACD/KOC (pH 5.5): 192.92
ACD/LogD (pH 7.4): 1.67
ACD/BCF (pH 7.4): 10.94
ACD/KOC (pH 7.4): 192.92
Polar Surface Area: 0 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  155.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  3.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.03  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  156 deg C
    VP  (exp database):  2.85E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.902e+005
       log Kow used: -0.68 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  100 mg/L (25 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76000 mg/L
    Wat Sol (Exper. database match) =  100.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.941E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6580
   Biowin2 (Non-Linear Model)     :   0.5840
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7837  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5765  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1537
   Biowin6 (MITI Non-Linear Model):   0.0540
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6769
 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):  380 Pa (2.85 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.89E-009 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.85E-007 
       Mackay model           :  6.32E-007 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 132.1216 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.971 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.58E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.79
      Log Koc:  1.641 

 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: -0.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.94E-006 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      205.1  hours   (8.547 days)
    Half-Life from Model Lake :       2353  hours   (98.03 days)

 Removal In Wastewater Treatment:
    Total removal:               2.07  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.22  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.312           1.94         1000       
   Water     48.7            360          1000       
   Soil      50.9            720          1000       
   Sediment  0.0892          3.24e+003    0          
     Persistence Time: 327 hr




                    

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