dodecanthiol C12H26S structure

C12H26S structure
Molecular Formula C12H26S
Average mass 202.400 Da
Density 0.8±0.1 g/cm3
Boiling Point 275.3±3.0 °C at 760 mmHg
Flash Point 87.8±0.0 °C
Molar Refractivity 65.5±0.3 cm3
Polarizability 26.0±0.5 10-24cm3
Surface Tension 29.6±3.0 dyne/cm
Molar Volume 240.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Colorless, water-white, or pale-yellow, oily liquid with a mild, skunk-like odor. [Note: A solid below 15F.] NIOSH JR3155000
      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with bases, oxidizing and reducing agents, alkali metals. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      24-26-37-61 Alfa Aesar A12741
      36/37/38-43-52/53 Alfa Aesar A12741
      H315-H319-H317-H335-H412 Alfa Aesar A12741
      P280g-P262-P273-P305+P351+P338 Alfa Aesar A12741
      Safeyty glasses, good ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A12741
      WARNING: Causes CNS effects, skin, eye, & lung irritation Alfa Aesar A12741
    • First-Aid:

      Eye: Irrigate immediately Skin: Soap wash immediately Breathing: Respiratory support Swallow: Medical attention immediately NIOSH JR3155000
    • Exposure Routes:

      inhalation, ingestion, skin and/or eye contact NIOSH JR3155000
    • Symptoms:

      Irritation eyes, skin, respiratory system; cough; dizziness, dyspnea (breathing difficulty), lassitude (weakness, exhaustion), confusion, cyanosis; abdominal pain, nausea; skin sensitization NIOSH JR3155000
    • Target Organs:

      Eyes, skin, respiratory system, central nervous system, blood NIOSH JR3155000
    • Incompatibility:

      Strong oxidizers & acids, strong bases, reducing agents, alkali metals, water, steam NIOSH JR3155000
    • Personal Protection:

      Skin: Prevent skin contact Eyes: Prevent eye contact Wash skin: When contaminated Remove: When wet or contaminated Change: No recommendation Provide: Eyewash NIOSH JR3155000
    • Exposure Limits:

      NIOSH REL : C 0.5 ppm (4.1 mg/m 3 ) [15-minute] OSHA PEL : none NIOSH JR3155000
  • Gas Chromatography
    • Retention Index (Kovats):

      1518 (estimated with error: 46) NIST Spectra mainlib_118616, replib_47367, replib_233946
      1520 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; Start T: 130 C; CAS no: 112550; Active phase: SE-30; Data type: Kovats RI; Authors: Golovnya, R.V.; Arsen’ev, Y.N., Gas-chromatographic method for the analysis of n-mercaptans and symmetrical n-sulfides and n-disulfides, Bull. Acad. Sci. USSR, Div. Chem. Sci. (Engl. Transl.), 6(4), 1970, 1316-1318, In original 1399-1401.) NIST Spectra nist ri
      1536 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 112550; Active phase: Apiezon M; Carrier gas: He or N2; Substrate: Chromosorb W, AW-DMCS; Data type: Kovats RI; Authors: Garbuzov, V.G.; Misharina, T.A.; Aerov, A.F.; Golovnya, R.V., Gas chromatographic retention indices for sulphur(II)-containing organic substances, J. Anal. Chem. USSR (Engl. Transl.), 40(4), 1985, 576-586, In original 709-720., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 112550; Active phase: Apiezon M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) NIST Spectra nist ri
      1773 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 112550; Active phase: PEG-20M; Data type: Kovats RI; Authors: Zhu, X.H.; Wang, W.; Schramm, K.-W.; Niu, W., Prediction of the Kova ts Retention Indices of Thiols by Use of Quantum Chemical and Physicochemical Descriptors, Chromatographia, 65, 2007, 719-724.) 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: 275.3±3.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.3±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.457
Molar Refractivity: 65.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 6.20
ACD/BCF (pH 5.5): 30306.81
ACD/KOC (pH 5.5): 56165.52
ACD/LogD (pH 7.4): 6.20
ACD/BCF (pH 7.4): 30282.73
ACD/KOC (pH 7.4): 56120.89
Polar Surface Area: 39 Å2
Polarizability: 26.0±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 240.7±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) = 6.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 268.39 (Adapted Stein & Brown method)
 Melting Pt (deg C): 15.68 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00741 (Mean VP of Antoine & Grain methods)
 MP (exp database): -8 deg C
 BP (exp database): 274 deg C
 VP (exp database): 8.53E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.2251
 log Kow used: 6.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.087048 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Thiols(mercaptans)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.90E-002 atm-m3/mole
 Group Method: 9.30E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 8.767E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.18 (KowWin est)
 Log Kaw used: 0.382 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.798
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7596
 Biowin2 (Non-Linear Model) : 0.8785
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0502 (weeks )
 Biowin4 (Primary Survey Model) : 3.8248 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6540
 Biowin6 (MITI Non-Linear Model): 0.8063
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.7247
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.14 Pa (0.00853 mm Hg)
 Log Koa (Koawin est ): 5.798
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.64E-006 
 Octanol/air (Koa) model: 1.54E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.53E-005 
 Mackay model : 0.000211 
 Octanol/air (Koa) model: 1.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 55.4943 E-12 cm3/molecule-sec
 Half-Life = 0.193 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.313 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000153 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.082E+004
 Log Koc: 4.034 

 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 = 2.557 (BCF = 360.8)
 log Kow used: 6.18 (estimated)

 Volatilization from Water:
 Henry LC: 0.093 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.461 hours
 Half-Life from Model Lake : 135.2 hours (5.634 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 96.57 percent
 Total biodegradation: 0.46 percent
 Total sludge adsorption: 74.63 percent
 Total to Air: 21.49 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.291 4.62 1000 
 Water 6.04 360 1000 
 Soil 38.5 720 1000 
 Sediment 55.2 3.24e+003 0 
 Persistence Time: 876 hr




 

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