ChemSpider 2D Image | 3617 | C14H14S2

3617

  • Molecular FormulaC14H14S2
  • Average mass246.391 Da
  • Monoisotopic mass246.053696 Da
  • ChemSpider ID8662

More details:



Featured data source



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

1,1'-(Disulfandiyldimethylen)dibenzol [German] [ACD/IUPAC Name]
1,1'-(Disulfanediyldiméthylène)dibenzène [French] [ACD/IUPAC Name]
1,1'-[Disulfanediylbis(methylene)]dibenzene [ACD/IUPAC Name]
1,1'-[dithiobis(methylene)]dibenzene
150-60-7 [RN]
205-764-0 [EINECS]
3617
a-(Benzyldithio)toluene
Benzyl disulfide
Benzyl disulfide (8CI)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BG7680605N [DBID]
AIDS032850 [DBID]
AIDS-032850 [DBID]
B21805_ALDRICH [DBID]
c0896 [DBID]
CCRIS 6924 [DBID]
FEMA 3617 [DBID]
FEMA No. 3617 [DBID]
ghl.PDMitscherleg0.312 [DBID]
NSC 677465 [DBID]
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  • Spectroscopy
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      pale yellowish leafy crystals or leaflets with "burnt caramellic" odour Food and Agriculture Organization of the United Nations Dibenzyl disulfide
    • Safety:

      24-37 Alfa Aesar L11850
      26-37 Alfa Aesar A12586
      36/37/38 Alfa Aesar A12586
      43 Alfa Aesar L11850
      H317 Alfa Aesar L11850
      IRRITANT Alfa Aesar L11850
      P261-P280-P363-P321-P333+P313-P501a Alfa Aesar L11850
      Warning Alfa Aesar L11850
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A12586
      WARNING: May cause irritation, skin or lung sensitization. Alfa Aesar L11850
      Xi Abblis Chemicals AB1006010
    • Chemical Class:

      An organic disulfide that results from the formal oxidative dimerisation of benzyl thiol. ChEBI CHEBI:72752
    • 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):

      2068 (estimated with error: 46) NIST Spectra mainlib_118933, replib_227986, replib_284867
    • Retention Index (Normal Alkane):

      2070 (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: 3 K/min; Start T: 60 C; End T: 270 C; CAS no: 150607; Active phase: DB-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Zoghbi, M.G.B.; Andrade, E.H.A.; Maia, J.G.S., Volatile constituents from Adenocalymma alliaceum Miers and Petiveria alliacea L., two medicinal herbs of the Amazon, Flavour Fragr. J., 17, 2002, 133-135.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 367.3±31.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.0±3.0 kJ/mol
Flash Point: 217.2±26.4 °C
Index of Refraction: 1.643
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 4.95
ACD/BCF (pH 5.5): 3427.51
ACD/KOC (pH 5.5): 11801.37
ACD/LogD (pH 7.4): 4.95
ACD/BCF (pH 7.4): 3427.51
ACD/KOC (pH 7.4): 11801.37
Polar Surface Area: 51 Å2
Polarizability: 30.2±0.5 10-24cm3
Surface Tension: 48.8±3.0 dyne/cm
Molar Volume: 210.9±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) =  5.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-005  (Modified Grain method)
    MP  (exp database):  71.5 deg C
    Subcooled liquid VP: 7.48E-005 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):  0.7537
       log Kow used: 5.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10118 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.170E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.29  (KowWin est)
  Log Kaw used:  -3.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.780
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8864
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5020  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0501
   Biowin6 (MITI Non-Linear Model):   0.0257
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3035
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.2293
     BioHC Half-Life (days)     :  16.9557

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00997 Pa (7.48E-005 mm Hg)
  Log Koa (Koawin est  ): 8.780
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000301 
       Octanol/air (Koa) model:  0.000148 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0235 
       Octanol/air (Koa) model:  0.0117 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 249.2605 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.515 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0171 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.085E+004
      Log Koc:  4.850 

 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 = 3.372 (BCF = 2358)
       log Kow used: 5.29 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      117.8  hours   (4.908 days)
    Half-Life from Model Lake :       1417  hours   (59.02 days)

 Removal In Wastewater Treatment:
    Total removal:              85.00  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.23  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0308          1.03         1000       
   Water     8.97            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  37.8            8.1e+003     0          
     Persistence Time: 1.63e+003 hr




                    

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