ChemSpider 2D Image | Diphenylsulfonium | C12H11S

Diphenylsulfonium

  • Molecular FormulaC12H11S
  • Average mass187.280 Da
  • Monoisotopic mass187.057602 Da
  • ChemSpider ID11320293
  • Charge - Charge


More details:






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

Benzene, 1,1'-thiobis-, conjugate acid [ACD/Index Name]
Diphenylsulfonium [ACD/IUPAC Name]
Diphenylsulfonium [German] [ACD/IUPAC Name]
Diphénylsulfonium [French] [ACD/IUPAC Name]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
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) =  4.29
    Log Kow (Exper. database match) =  4.45
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  298.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  49.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00241  (Modified Grain method)
    MP  (exp database):  -25.9 deg C
    BP  (exp database):  296 deg C
    VP  (exp database):  7.54E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.124
       log Kow used: 4.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.2468 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.14E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.271E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (exp database)
  Log Kaw used:  -2.892  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9150
   Biowin2 (Non-Linear Model)     :   0.9813
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8316  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5888  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2402
   Biowin6 (MITI Non-Linear Model):   0.1611
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3181
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8081
     BioHC Half-Life (days)     :   6.4282

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.01 Pa (0.00754 mm Hg)
  Log Koa (Koawin est  ): 7.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E-006 
       Octanol/air (Koa) model:  5.4E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000108 
       Mackay model           :  0.000239 
       Octanol/air (Koa) model:  0.000431 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1414 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.105 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.129E+004
      Log Koc:  4.053 

 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 = 2.726 (BCF = 532.7)
       log Kow used: 4.45 (expkow database)

 Volatilization from Water:
    Henry LC:  3.14E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      26.84  hours   (1.118 days)
    Half-Life from Model Lake :      407.2  hours   (16.97 days)

 Removal In Wastewater Treatment:
    Total removal:              53.87  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.62  percent
    Total to Air:                0.75  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.946           10.2         1000       
   Water     20.9            360          1000       
   Soil      70.9            720          1000       
   Sediment  7.17            3.24e+003    0          
     Persistence Time: 488 hr




                    

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