ChemSpider 2D Image | 3438 | C7H16OS

3438

  • Molecular FormulaC7H16OS
  • Average mass148.266 Da
  • Monoisotopic mass148.092178 Da
  • ChemSpider ID58877

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Hexanol, 3-(methylthio)- [ACD/Index Name]
257-380-8 [EINECS]
3-(Methylsulfanyl)-1-hexanol [ACD/IUPAC Name]
3-(Methylsulfanyl)-1-hexanol [German] [ACD/IUPAC Name]
3-(Méthylsulfanyl)-1-hexanol [French] [ACD/IUPAC Name]
3-(Methylsulfanyl)hexan-1-ol
3-(methylthio) hexanol
3-(Methylthio)-1-hexanol
3-(Methylthio)-hexan-1-ol
3-(METHYLTHIO)HEXANOL
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CFU4A74TQT [DBID]
UNII:CFU4A74TQT [DBID]
303747_ALDRICH [DBID]
AI3-37114 [DBID]
FEMA No. 3438 [DBID]
W343803_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with sulfurous onion, garlic green vegetable odour Food and Agriculture Organization of the United Nations 3-(Methylthio)-1-hexanol
    • Safety:

      26-37 Alfa Aesar B21786
      36/37/38 Alfa Aesar B21786
      9 Alfa Aesar B21786
      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B21786
      GHS07 Biosynth W-105868
      H315; H319; H335 Biosynth W-105868
      H315-H319-H335 Alfa Aesar B21786
      P261; P305+P351+P338 Biosynth W-105868
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B21786
      Warning Alfa Aesar B21786
      Warning Biosynth W-105868
      WARNING: Irritates lungs, eyes, skin Alfa Aesar B21786
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1206 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 40C =>2C/min => 60C =>4C/min =>260C; CAS no: 51755669; Active phase: DB-5MS; Carrier gas: He; Salt/Mix CASNO: 55-86-7 (chloride); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Maia, J.G.S.; Andrade, E.H.A.; Zoghbi, M.G.B., Aroma volatiles from two fruit varieties of jackfruit (Artocarpus heterophyllus Lam.), Food Chem., 85, 2004, 195-197.) NIST Spectra nist ri
      1878 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 51755669; Active phase: DB-Wax; Carrier gas: H2; Salt/Mix CASNO: 55-86-7 (chloride); Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M.; Krammer, G.; Sommer, H.; Kaulen, J., Vacuum headspace method in aroma research: flavor chemistry of yellow passion fruits, J. Agric. Food Chem., 46, 1998, 1076-1093.) NIST Spectra nist ri
      1843 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 70 C; End T: 230 C; CAS no: 51755669; Active phase: DB-Wax; Carrier gas: He; Salt/Mix CASNO: 55-86-7 (chloride); Data type: Normal alkane RI; Authors: Engel, K.-H.; Tressl, R., Identification of new sulfur-containing volatiles in yellow passion fruits (Passiflora edulis f. flavicarpa), J. Agric. Food Chem., 39(12), 1991, 2249-2252.) NIST Spectra nist ri
    • Retention Index (Linear):

      1203 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 290 C; CAS no: 51755669; Active phase: HP-5; Carrier gas: He; Salt/Mix CASNO: 55-86-7 (chloride); Phase thickness: 0.25 um; Data type: Linear RI; Authors: Flach A.; Dondon R.C.; Singer R.B.; Koehler S.; Amaral M.D.E.; Marsaioli A.J., The chemistry of pollination in selected Brazilian maxillariinae orchids: Floral rewards and fragrance, J. Chem. Ecol., 30(5), 2004, 1045-1056.) 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: 160.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.8±0.6 mmHg at 25°C
Enthalpy of Vaporization: 46.2±6.0 kJ/mol
Flash Point: 107.8±0.0 °C
Index of Refraction: 1.476
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.19
ACD/KOC (pH 5.5): 299.13
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.19
ACD/KOC (pH 7.4): 299.13
Polar Surface Area: 46 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 33.6±3.0 dyne/cm
Molar Volume: 155.9±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -3.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0158  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2087
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4009.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.477E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.157
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0315  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5800
   Biowin6 (MITI Non-Linear Model):   0.7123
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7478
 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):  1.95 Pa (0.0146 mm Hg)
  Log Koa (Koawin est  ): 7.157
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.54E-006 
       Octanol/air (Koa) model:  3.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.57E-005 
       Mackay model           :  0.000123 
       Octanol/air (Koa) model:  0.000282 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9571 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.780 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.95E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  26.01
      Log Koc:  1.415 

 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 = 0.714 (BCF = 5.175)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.18E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6043  hours   (251.8 days)
    Half-Life from Model Lake : 6.602E+004  hours   (2751 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.608           7.56         1000       
   Water     31.4            360          1000       
   Soil      67.9            720          1000       
   Sediment  0.0946          3.24e+003    0          
     Persistence Time: 457 hr




                    

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