Dioctyl sulfide C16H34S structure

C16H34S structure
Molecular Formula C16H34S
Average mass 258.506 Da
Density 0.8±0.1 g/cm3
Boiling Point 332.6±10.0 °C at 760 mmHg
Flash Point 172.2±12.3 °C
Molar Refractivity 84.2±0.3 cm3
Polarizability 33.4±0.5 10-24cm3
Surface Tension 30.3±3.0 dyne/cm
Molar Volume 306.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      26-37 Alfa Aesar A17955
      36/37/38 Alfa Aesar A17955
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A17955
      H315-H319-H335 Alfa Aesar A17955
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17955
      Warning Alfa Aesar A17955
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17955
  • Gas Chromatography
    • Retention Index (Kovats):

      1862 (estimated with error: 46) NIST Spectra mainlib_229863, replib_12543, replib_164574
      1875 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.8 m; Column type: Packed; Start T: 80 C; CAS no: 2690086; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Kovats RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. & Chromatogr. Comm., 4, 1981, 6-10.) NIST Spectra nist ri
      1892 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 190 C; CAS no: 2690086; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AW-DMCS; Data type: Kovats RI; Authors: Golovkin, G.V.; Smol’chenko, A.I.; Zotov, L.N.; Sazonov, S.E., Systems of gas-chromatographic retention indices for identifying pesticides by means of selective detectors, Zh. Anal. Khim., 35(5), 1980, 651-655, In original 964-968.) NIST Spectra nist ri
      1838 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; Start T: 110 C; CAS no: 2690086; Active phase: SE-30; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
      2048 (Program type: Isothermal; Col… (show more) umn class: Standard polar; Column length: 6 m; Column type: Packed; Start T: 110 C; CAS no: 2690086; Active phase: Carbowax 20M; Carrier gas: He; Substrate: Chromosorb W AW (80-100 mesh); Data type: Kovats RI; Authors: Mockel, H.J.; Zolg, M., Retentionsindices n-aliphatischer Schwefelverbindungen, Z. Anal. Chem., 285, 1977, 45-46.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1866.9 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 20 K/min; Start T: 50 C; End T: 250 C; Start time: 1 min; CAS no: 2690086; Active phase: HP-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Katritzky, A.R.; Ignatchenko, E.S.; Barcock, R.A.; Lobanov, V.S.; Karelson, M., Prediction of gas chromatographic retention times and response factors using a general quantitative structure — property relationship treatment, Anal. Chem., 66, 1994, 1799-1807.) NIST Spectra nist ri
    • Retention Index (Linear):

      1885 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.8 m; Column type: Packed; Heat rate: 3.9 K/min; Start T: 80 C; End T: 250 C; CAS no: 2690086; Active phase: SE-30; Carrier gas: N2; Substrate: Chromaton N-AWHMDS; Data type: Linear RI; Authors: Zotov, L.N.; Golovkin, G.V.; Golovnya, R.V., GC Behaviour of Symmetrical n-Dialkyl Sulphides under Isothermal and Temperature Programming Conditions, J. Hi. Res. Chromatogr. ; Chromatogr. Comm., 4, 1981, 6-10.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 332.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 172.2±12.3 °C
Index of Refraction: 1.461
Molar Refractivity: 84.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 8.33
ACD/LogD (pH 5.5): 7.84
ACD/BCF (pH 5.5): 534823.44
ACD/KOC (pH 5.5): 438353.25
ACD/LogD (pH 7.4): 7.84
ACD/BCF (pH 7.4): 534823.44
ACD/KOC (pH 7.4): 438353.25
Polar Surface Area: 25 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 306.6±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) = 7.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 319.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 41.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000491 (Modified Grain method)
 Subcooled liquid VP: 0.000695 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): 0.004678
 log Kow used: 7.79 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0025213 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.15E-002 atm-m3/mole
 Group Method: 1.31E-001 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.570E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.79 (KowWin est)
 Log Kaw used: 0.230 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.560
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8413
 Biowin2 (Non-Linear Model) : 0.9537
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2246 (weeks )
 Biowin4 (Primary Survey Model) : 4.0129 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6357
 Biowin6 (MITI Non-Linear Model): 0.7530
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4053
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.2920
 BioHC Half-Life (days) : 19.5891

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0927 Pa (0.000695 mm Hg)
 Log Koa (Koawin est ): 7.560
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.24E-005 
 Octanol/air (Koa) model: 8.91E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00117 
 Mackay model : 0.00258 
 Octanol/air (Koa) model: 0.000712 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 36.3843 E-12 cm3/molecule-sec
 Half-Life = 0.294 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.528 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00188 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.252E+005
 Log Koc: 5.097 

 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 = 2.222 (BCF = 166.5)
 log Kow used: 7.79 (estimated)

 Volatilization from Water:
 Henry LC: 0.131 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.648 hours
 Half-Life from Model Lake : 152.8 hours (6.366 days)

 Removal In Wastewater Treatment:
 Total removal: 94.23 percent
 Total biodegradation: 0.76 percent
 Total sludge adsorption: 91.96 percent
 Total to Air: 1.52 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.253 7.06 1000 
 Water 3.81 360 1000 
 Soil 28.2 720 1000 
 Sediment 67.7 3.24e+003 0 
 Persistence Time: 1.23e+003 hr




 

Click to predict properties on the Chemicalize site