Benzyl ethyl sulfide C9H12S structure

C9H12S structure
Molecular Formula C9H12S
Average mass 152.257 Da
Density 1.0±0.1 g/cm3
Boiling Point 218.5±9.0 °C at 760 mmHg
Flash Point 78.7±15.4 °C
Molar Refractivity 48.4±0.3 cm3
Polarizability 19.2±0.5 10-24cm3
Surface Tension 36.1±3.0 dyne/cm
Molar Volume 152.7±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      1243 (estimated with error: 46) NIST Spectra mainlib_4876
      1248 (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: 6263623; 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: 6263623; Active phase: Apiezon M; Substrate: Chromosorb W, AW/DMS; Data type: Kovats RI; Authors: Golovnya, R.V.; Garbuzov, V.G.; Aerov, A.F., Gas chromatographic characterization of sulfur-containing compounds. 5. Thiophene, furan, and benzene derivatives, Izv. Akad. Nauk SSSR Ser. Khim., 11, 1978, 2271-2274, In original 2543-2547.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1246 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column length: 5.6 m; Column type: Packed; Description: 60C(7min), 100C(7min), 150C isothermal; CAS no: 6263623; Active phase: Apiezon M; Carrier gas: N2; Substrate: Chromosorb W AW/DMCS; Data type: Normal alkane RI; Authors: Golovnya, R.V.; Misharina, T.A.; Garbuzov, V.G.; Medvedyev, F.A., Volatile sulfur containing compounds in simulated meat flavour and their comparison with the constituents of natural aroma, Nahrung, 27(3), 1983, 237-249.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 218.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.6±3.0 kJ/mol
Flash Point: 78.7±15.4 °C
Index of Refraction: 1.547
Molar Refractivity: 48.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.09
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.78
ACD/KOC (pH 5.5): 1684.13
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.78
ACD/KOC (pH 7.4): 1684.13
Polar Surface Area: 25 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 36.1±3.0 dyne/cm
Molar Volume: 152.7±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) = 3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 227.12 (Adapted Stein & Brown method)
 Melting Pt (deg C): -1.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0908 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 161.2
 log Kow used: 3.12 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 52.233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 8.42E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.128E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.12 (KowWin est)
 Log Kaw used: -2.463 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.583
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8032
 Biowin2 (Non-Linear Model) : 0.9337
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8847 (weeks )
 Biowin4 (Primary Survey Model) : 3.6330 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2944
 Biowin6 (MITI Non-Linear Model): 0.2799
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5162
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8291
 BioHC Half-Life (days) : 6.7462

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 11.4 Pa (0.0853 mm Hg)
 Log Koa (Koawin est ): 5.583
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.64E-007 
 Octanol/air (Koa) model: 9.4E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.53E-006 
 Mackay model : 2.11E-005 
 Octanol/air (Koa) model: 7.52E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.2827 E-12 cm3/molecule-sec
 Half-Life = 0.503 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.031 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 1.53E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1761
 Log Koc: 3.246 

 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 = 1.701 (BCF = 50.22)
 log Kow used: 3.12 (estimated)

 Volatilization from Water:
 Henry LC: 8.42E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 9.839 hours
 Half-Life from Model Lake : 210.8 hours (8.783 days)

 Removal In Wastewater Treatment:
 Total removal: 10.66 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.56 percent
 Total to Air: 3.97 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.37 12.1 1000 
 Water 22.1 360 1000 
 Soil 76.1 720 1000 
 Sediment 0.463 3.24e+003 0 
 Persistence Time: 434 hr




 

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