Dibenzyl disulfide C14H14S2 structure

C14H14S2 structure
Molecular Formula C14H14S2
Average mass 246.391 Da
Density 1.2±0.1 g/cm3
Boiling Point 367.3±31.0 °C at 760 mmHg
Flash Point 217.2±26.4 °C
Molar Refractivity 76.3±0.3 cm3
Polarizability 30.2±0.5 10-24cm3
Surface Tension 48.8±3.0 dyne/cm
Molar Volume 210.9±3.0 cm3
  • 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
    • 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




 

Click to predict properties on the Chemicalize site

x

Hi!
I'm Larry

Hi there, would you like to get such a paper? How about receiving a customized one?

Check it out