ChemSpider 2D Image | Dimesityldiselane | C18H22Se2

Dimesityldiselane

  • Molecular FormulaC18H22Se2
  • Average mass396.287 Da
  • Monoisotopic mass398.005188 Da
  • ChemSpider ID455705

More details:

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

1,2-Dimesityldiselane
Bis(2,4,6-trimethylphenyl)diselenide
Dimesityldiselan [German] [ACD/IUPAC Name]
Dimesityldiselane [ACD/IUPAC Name]
Dimésityldisélane [French] [ACD/IUPAC Name]
Diselane, 1,2-bis(2,4,6-trimethylphenyl)- [ACD/Index Name]
71518-92-8 [RN]
bis-(2,4,6-Trimethylphenyl)diselenide

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

Density:
Boiling Point: 458.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 230.9±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 8.67
ACD/LogD (pH 5.5): 6.66
ACD/BCF (pH 5.5): 68157.81
ACD/KOC (pH 5.5): 100325.41
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 68157.81
ACD/KOC (pH 7.4): 100325.41
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) =  7.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.46E-008  (Modified Grain method)
    Subcooled liquid VP: 1.67E-006 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):  0.0009633
       log Kow used: 7.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018052 mg/L

 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]:  2.414E-005 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)         :   0.8869
   Biowin2 (Non-Linear Model)     :   0.6993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8743  (months      )
   Biowin4 (Primary Survey Model) :   2.8648  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1852
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7763
 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):  0.000223 Pa (1.67E-006 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0135 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.327 
       Mackay model           :  0.519 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.1985 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.423 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.082E+005
      Log Koc:  5.611 

 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 = 3.932 (BCF = 8553)
       log Kow used: 7.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.41E-005 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River:      50.31  hours   (2.096 days)
    Half-Life from Model Lake :      715.7  hours   (29.82 days)

 Removal In Wastewater Treatment:
    Total removal:              93.99  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.21  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       0.0127          1.28         1000       
   Water     1.43            1.44e+003    1000       
   Soil      30.2            2.88e+003    1000       
   Sediment  68.4            1.3e+004     0          
     Persistence Time: 4.67e+003 hr

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