Octylthiol C8H18S structure

C8H18S structure
Molecular Formula C8H18S
Average mass 146.294 Da
Density 0.8±0.1 g/cm3
Boiling Point 199.0±3.0 °C at 760 mmHg
Flash Point 68.9±0.0 °C
Molar Refractivity 47.0±0.3 cm3
Polarizability 18.6±0.5 10-24cm3
Surface Tension 28.2±3.0 dyne/cm
Molar Volume 174.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1120 (estimated with error: 46) NIST Spectra mainlib_63642, replib_118615, replib_227930
      1140 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1 m; Column type: Packed; Start T: 170 C; CAS no: 111886; Active phase: SE-30; Carrier gas: He; Substrate: Chromaton N Super (75-100 mesh); Data type: Kovats RI; Authors: Voelkel, A., Retention Indices and Thermodynamic Functions of Solution for Model Non-Ionic Surfactants in Standard Stationary Phases Determined by Gas Chromatography, J. Chromatogr., 387, 1987, 95-104.) NIST Spectra nist ri
      1132 (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: 111886; 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: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 2.1 m; Column type: Packed; Start T: 130 C; CAS no: 111886; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G., Effect of heteroatom in aliphatic sulfur- and oxygen-containing compounds on the values of the retention indices in gas chromatography, Izv. Akad. Nauk SSSR Ser. Khim., 7, 1974, 1519-1521, In original 1599-1601., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111886; 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
      1369 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 111886; 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: 199.0±3.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.7±3.0 kJ/mol
Flash Point: 68.9±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 47.0±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.44
ACD/LogD (pH 5.5): 4.51
ACD/BCF (pH 5.5): 1586.77
ACD/KOC (pH 5.5): 6800.25
ACD/LogD (pH 7.4): 4.51
ACD/BCF (pH 7.4): 1585.66
ACD/KOC (pH 7.4): 6795.50
Polar Surface Area: 39 Å2
Polarizability: 18.6±0.5 10-24cm3
Surface Tension: 28.2±3.0 dyne/cm
Molar Volume: 174.6±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) = 4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 195.09 (Adapted Stein & Brown method)
 Melting Pt (deg C): -28.26 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.377 (Mean VP of Antoine & Grain methods)
 MP (exp database): -49.2 deg C
 BP (exp database): 199.1 deg C
 VP (exp database): 4.25E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 19.84
 log Kow used: 4.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 8.848 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.90E-002 atm-m3/mole
 Group Method: 2.34E-002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.658E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.21 (KowWin est)
 Log Kaw used: -0.110 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.320
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7863
 Biowin2 (Non-Linear Model) : 0.9413
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1742 (weeks )
 Biowin4 (Primary Survey Model) : 3.9057 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6232
 Biowin6 (MITI Non-Linear Model): 0.7906
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6207
 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): 56.7 Pa (0.425 mm Hg)
 Log Koa (Koawin est ): 4.320
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 5.29E-008 
 Octanol/air (Koa) model: 5.13E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.91E-006 
 Mackay model : 4.24E-006 
 Octanol/air (Koa) model: 4.1E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 49.8421 E-12 cm3/molecule-sec
 Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.575 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 3.07E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 934.6
 Log Koc: 2.971 

 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 = 1.545 (BCF = 35.05)
 log Kow used: 4.21 (estimated)

 Volatilization from Water:
 Henry LC: 0.0234 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.264 hours
 Half-Life from Model Lake : 115.2 hours (4.8 days)

 Removal In Wastewater Treatment:
 Total removal: 92.17 percent
 Total biodegradation: 0.12 percent
 Total sludge adsorption: 25.70 percent
 Total to Air: 66.35 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.45 5.15 1000 
 Water 21.1 360 1000 
 Soil 73.2 720 1000 
 Sediment 4.25 3.24e+003 0 
 Persistence Time: 292 hr




 

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