Cyclohexyl methyl sulfide C7H14S structure

C7H14S structure
Molecular Formula C7H14S
Average mass 130.251 Da
Density 0.9±0.1 g/cm3
Boiling Point 183.2±9.0 °C at 760 mmHg
Flash Point 57.3±15.4 °C
Molar Refractivity 40.4±0.4 cm3
Polarizability 16.0±0.5 10-24cm3
Surface Tension 31.1±5.0 dyne/cm
Molar Volume 140.2±5.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1031 (estimated with error: 46) NIST Spectra mainlib_2906
    • Retention Index (Normal Alkane):

      916 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 35 C; End T: 170 C; CAS no: 7133371; Active phase: PONA; Carrier gas: N2; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.; Wang, Z.; Zong, B.; Yang, H., Determination of sulfur compounds in fluid catalytic cracking gasoline by gas chromatography with a sulfur chemiluminiscence detector, Chin. J. Chromatogr., 22(3), 2004, 216-219.) NIST Spectra nist ri
      931 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 30 C; End T: 170 C; CAS no: 7133371; Active phase: PONA; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Yang, Y.T.; Yang, H.Y.; Zong, B.N.; Lu, W.Z., determination and distribution of sulfur compounds in gasoline by gas chromatography-atomic emission detector, Chinise J. Anal. Chem. (Fenxi Huaxue), 31(10), 2003, 1153-1158.) NIST Spectra nist ri
      1684 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60 0C (3 min) ^ 2 0C/min -> 150 0C ^ 4 0C/min -> 200 0C; CAS no: 7133371; Active phase: DB-Wax; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kim. J.H.; Ahn, H.J.; Yook, H.S.; Kim, K.S.; Rhee, M.S.; Ryu, G.H.; Byun, M.W., Color, flavor, and sensory characteristics of gamma-irradiated salted and fermented anchovy sauce, Radiation Phys. Chem., 69, 2004, 179-187.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 183.2±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.2±3.0 kJ/mol
Flash Point: 57.3±15.4 °C
Index of Refraction: 1.488
Molar Refractivity: 40.4±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.95
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 256.21
ACD/KOC (pH 5.5): 1843.67
ACD/LogD (pH 7.4): 3.47
ACD/BCF (pH 7.4): 256.21
ACD/KOC (pH 7.4): 1843.67
Polar Surface Area: 25 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 31.1±5.0 dyne/cm
Molar Volume: 140.2±5.0 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) = 3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 171.24 (Adapted Stein & Brown method)
 Melting Pt (deg C): -38.20 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.47 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 173.5
 log Kow used: 3.19 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 576.45 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.43E-003 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.452E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.19 (KowWin est)
 Log Kaw used: -1.233 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 4.423
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6855
 Biowin2 (Non-Linear Model) : 0.7612
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9113 (weeks )
 Biowin4 (Primary Survey Model) : 3.6598 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.4361
 Biowin6 (MITI Non-Linear Model): 0.4596
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1959
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.9303
 BioHC Half-Life (days) : 8.5181

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 179 Pa (1.34 mm Hg)
 Log Koa (Koawin est ): 4.423
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.68E-008 
 Octanol/air (Koa) model: 6.5E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.06E-007 
 Mackay model : 1.34E-006 
 Octanol/air (Koa) model: 5.2E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.7192 E-12 cm3/molecule-sec
 Half-Life = 0.327 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.923 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 9.75E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 517.8
 Log Koc: 2.714 

 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 = 1.755 (BCF = 56.92)
 log Kow used: 3.19 (estimated)

 Volatilization from Water:
 Henry LC: 0.00143 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.632 hours
 Half-Life from Model Lake : 113.5 hours (4.729 days)

 Removal In Wastewater Treatment:
 Total removal: 40.85 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 6.13 percent
 Total to Air: 34.62 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.81 7.85 1000 
 Water 20.9 360 1000 
 Soil 76.8 720 1000 
 Sediment 0.5 3.24e+003 0 
 Persistence Time: 320 hr




 

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