ChemSpider 2D Image | 3789 | C9H18O2S

3789

  • Molecular FormulaC9H18O2S
  • Average mass190.303 Da
  • Monoisotopic mass190.102753 Da
  • ChemSpider ID55860

More details:






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

1-Hexanol, 3-(methylthio)-, acetate [ACD/Index Name]
3-(Methylsulfanyl)hexyl acetate [ACD/IUPAC Name]
3-(Methylsulfanyl)hexyl-acetat [German] [ACD/IUPAC Name]
3-(Methylthio)hexyl acetate
3789
51755-85-2 [RN]
Acétate de 3-(méthylsulfanyl)hexyle [French] [ACD/IUPAC Name]
MFCD00236623
(S)-3-Methylthiohexyl acetate
[51755-85-2]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0GEW9KKA0D [DBID]
UNII:0GEW9KKA0D [DBID]
FEMA No. 3789 [DBID]
W378917_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1270 (estimated with error: 89) NIST Spectra mainlib_293186
    • Retention Index (Normal Alkane):

      1766 (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: 51755852; Active phase: DB-Wax; Carrier gas: H2; 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
      1749 (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: 51755852; Active phase: DB-Wax; Carrier gas: He; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 256.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 106.8±10.6 °C
Index of Refraction: 1.461
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.71
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.95
ACD/KOC (pH 5.5): 1183.63
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.95
ACD/KOC (pH 7.4): 1183.63
Polar Surface Area: 52 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 194.9±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0618  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  183.3
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  231.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.442E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -3.501  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.341
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8311
   Biowin2 (Non-Linear Model)     :   0.9877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9188  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8021  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6380
   Biowin6 (MITI Non-Linear Model):   0.7603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7073
 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):  7.83 Pa (0.0587 mm Hg)
  Log Koa (Koawin est  ): 6.341
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.83E-007 
       Octanol/air (Koa) model:  5.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-005 
       Mackay model           :  3.07E-005 
       Octanol/air (Koa) model:  4.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.6765 E-12 cm3/molecule-sec
      Half-Life =     0.338 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.052 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.23E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  222
      Log Koc:  2.346 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.025E-001  L/mol-sec
  Kb Half-Life at pH 8:      78.232  days   
  Kb Half-Life at pH 7:       2.142  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.488 (BCF = 30.77)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      106.2  hours   (4.423 days)
    Half-Life from Model Lake :       1274  hours   (53.08 days)

 Removal In Wastewater Treatment:
    Total removal:               4.95  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.41  percent
    Total to Air:                0.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.794           8.1          1000       
   Water     25.5            360          1000       
   Soil      73.3            720          1000       
   Sediment  0.318           3.24e+003    0          
     Persistence Time: 452 hr




                    

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