ChemSpider 2D Image | Dibenzyl sulfide | C14H14S

Dibenzyl sulfide

  • Molecular FormulaC14H14S
  • Average mass214.326 Da
  • Monoisotopic mass214.081619 Da
  • ChemSpider ID10407

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Dibenzyl sulfide
((Benzylthio)methyl)benzene
1,1'-(Sulfandiyldimethylen)dibenzol [German] [ACD/IUPAC Name]
1,1'-(sulfanediyldimethanediyl)dibenzene
1,1'-(Sulfanediyldiméthylène)dibenzène [French] [ACD/IUPAC Name]
1,1'-[Sulfanediylbis(methylene)]dibenzene [ACD/IUPAC Name]
1,1'-[Thiobis(methylene)]bisbenzene
1,1'-[thiobis(methylene)]dibenzene
208-703-6 [EINECS]
538-74-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33820_FLUKA [DBID]
AI3-00842 [DBID]
c0897 [DBID]
CCRIS 5969 [DBID]
HSDB 2794 [DBID]
NCGC00091191-01 [DBID]
NSC 212544 [DBID]
NSC212544 [DBID]
NSC6648 [DBID]
ZINC01874356 [DBID]
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B22337
      TBC SynQuest 5666-1-00
    • Compound Source:

      Isolated from a plant Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure and The Merck Index Online]
      Petiveria alliacea (Phytolaccaceae) Susan Richardson [Structure found in ChemSpider, confirmed from name-to-structure and The Merck Index Online]
  • Gas Chromatography
    • Retention Index (Kovats):

      1817 (estimated with error: 46) NIST Spectra mainlib_118620, replib_39495, replib_232802
    • Retention Index (Linear):

      2145.9 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 538749; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 5 min; CAS no: 538749; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri
      2146.8 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 538749; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lai, W.-C.; Song, C., Temperature-programmed retention indices for g.c. and g.c.-m.s. analysis of coal- and petroleum-derived liquid fuels, Fuel, 74(10), 1995, 1436-1451., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; CAS no: 538749; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Song, C.; Lai, W.-C.; Madhusudan Reddy, K.; Wei, B., Chapter 7. Temperature-programmed retention indices for GC and GC-MS of hydrocarbon fuels and simulated distillation GC of heavy oils, in Analytical advances for hydrocarbon research, Hsu,C.S., ed(s), Kluwer Academic/Plenum Publishers, New York, 2003, 147-193.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 322.8±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.2±3.0 kJ/mol
Flash Point: 142.5±15.9 °C
Index of Refraction: 1.610
Molar Refractivity: 68.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 885.51
ACD/KOC (pH 5.5): 4479.21
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 885.51
ACD/KOC (pH 7.4): 4479.21
Polar Surface Area: 25 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 43.8±3.0 dyne/cm
Molar Volume: 196.9±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) =  4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  325.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000289  (Modified Grain method)
    MP  (exp database):  49.5 deg C
    Subcooled liquid VP: 0.000486 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):  7.327
       log Kow used: 4.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.92993 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.12E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.112E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.33  (KowWin est)
  Log Kaw used:  -3.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9017
   Biowin2 (Non-Linear Model)     :   0.9724
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7696  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5483  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0453
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3035
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.1629
     BioHC Half-Life (days)     :  14.5518

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0648 Pa (0.000486 mm Hg)
  Log Koa (Koawin est  ): 8.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.63E-005 
       Octanol/air (Koa) model:  2.51E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00167 
       Mackay model           :  0.00369 
       Octanol/air (Koa) model:  0.002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9605 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.944 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00268 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.638 (BCF = 434.2)
       log Kow used: 4.33 (estimated)

 Volatilization from Water:
    Henry LC:  5.12E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      168.9  hours   (7.038 days)
    Half-Life from Model Lake :       1965  hours   (81.89 days)

 Removal In Wastewater Treatment:
    Total removal:              46.99  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    46.39  percent
    Total to Air:                0.15  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.849           9.89         1000       
   Water     22.5            360          1000       
   Soil      70.7            720          1000       
   Sediment  5.91            3.24e+003    0          
     Persistence Time: 492 hr




                    

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