ChemSpider 2D Image | 1-Methyl-4-{[(Z)-2-phenyl-2-(phenylselanyl)vinyl]sulfonyl}benzene | C21H18O2SSe

1-Methyl-4-{[(Z)-2-phenyl-2-(phenylselanyl)vinyl]sulfonyl}benzene

  • Molecular FormulaC21H18O2SSe
  • Average mass413.391 Da
  • Monoisotopic mass414.019287 Da
  • ChemSpider ID8844768

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Methyl-4-{[(Z)-2-phenyl-2-(phenylselanyl)vinyl]sulfonyl}benzene [ACD/IUPAC Name]
1-Méthyl-4-{[(Z)-2-phényl-2-(phénylsélanyl)vinyl]sulfonyl}benzène [French] [ACD/IUPAC Name]
1-Methyl-4-{[(Z)-2-phenyl-2-(phenylselanyl)vinyl]sulfonyl}benzol [German] [ACD/IUPAC Name]
Benzene, 1-methyl-4-[[(Z)-2-phenyl-2-(phenylseleno)ethenyl]sulfonyl]- [ACD/Index Name]
BENZENE, 1-METHYL-4-[[(1E)-2-PHENYL-2-(PHENYLSELENO)ETHENYL]SULFONYL]-

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

Density:
Boiling Point: 560.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 81.1±3.0 kJ/mol
Flash Point: 292.6±30.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.72
ACD/LogD (pH 5.5): 5.33
ACD/BCF (pH 5.5): 6585.48
ACD/KOC (pH 5.5): 18833.74
ACD/LogD (pH 7.4): 5.33
ACD/BCF (pH 7.4): 6585.48
ACD/KOC (pH 7.4): 18833.74
Polar Surface Area: 43 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) =  5.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.68E-011  (Modified Grain method)
    Subcooled liquid VP: 1.06E-008 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):  0.09952
       log Kow used: 5.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24197 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Sulfones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.744E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.16  (KowWin est)
  Log Kaw used:  -7.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.421
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8616
   Biowin2 (Non-Linear Model)     :   0.7881
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2548  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1926  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3550
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5089
 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):  1.41E-006 Pa (1.06E-008 mm Hg)
  Log Koa (Koawin est  ): 12.421
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.12 
       Octanol/air (Koa) model:  0.647 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.9073 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.818 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.078E+006
      Log Koc:  6.033 

 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 = 3.272 (BCF = 1869)
       log Kow used: 5.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.884E+005  hours   (3.702E+004 days)
    Half-Life from Model Lake : 9.692E+006  hours   (4.038E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              82.17  percent
    Total biodegradation:        0.71  percent
    Total sludge adsorption:    81.46  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       0.0391          1.45         1000       
   Water     9.94            900          1000       
   Soil      58              1.8e+003     1000       
   Sediment  32              8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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