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ChemSpider 2D Image | Isoamyl sulfide | C10H22S

Isoamyl sulfide

  • Molecular FormulaC10H22S
  • Average mass174.347 Da
  • Monoisotopic mass174.144226 Da
  • ChemSpider ID10525

More details:






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

1-(isopentylsulfanyl)-3-methylbutane|ISOPENTYL SULFIDE
1,1′-Thiobis[3-methylbutane]
3-Methyl-1-[(3-methylbutyl)sulfanyl]butan [German] [ACD/IUPAC Name]
3-Methyl-1-[(3-methylbutyl)sulfanyl]butane [ACD/IUPAC Name]
3-Méthyl-1-[(3-méthylbutyl)sulfanyl]butane [French] [ACD/IUPAC Name]
544-02-5 [RN]
Bis(3-methylbutyl) sulfide
Butane, 1,1'-thiobis[3-methyl- [ACD/Index Name]
DIISOAMYL SULFIDE
Isoamyl sulfide
More...

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

554952_ALDRICH [DBID]
AI3-18864 [DBID]
ZINC02034831 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar B23030
  • Gas Chromatography
    • Retention Index (Kovats):

      1138 (estimated with error: 46) NIST Spectra mainlib_6961
      1197 (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: 544025; 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.) NIST Spectra nist ri
      1196 (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: 544025; 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.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1186 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 544025; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891.) NIST Spectra nist ri
      1190 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 50 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 80 C; End T: 200 C; CAS no: 544025; Active phase: OV-101; Carrier gas: N2; Data type: Normal alkane RI; Authors: Tamura, H.; Nakamoto, H.; Yang, R.-H.; Sugisawa, H., Characteristic aroma compounds in green algae (Ulva pertusa) volatiles, Nippon Shokuhin Kagaku Kogaku Kaishi, 42(11), 1995, 887-891.) NIST Spectra nist ri
      1197 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; CAS no: 544025; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Yu, X.; Yang, D., Predicting the Kovats retention index for alkoxyl silicon chlorides and sulfides on stationary phases of different polarity, Fenxi Huaxue, 33(1), 2005, 101-105., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 544025; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Liu, L.; Cao, C.-Z.; Xie, B.; Zou, L.-K., Research of QSSR on chromatography retention index of sulfides and mercaptans, Journal of Hunan University of Science and Technology, 20(4), 2005, 74-80.) 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: 212.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.1±3.0 kJ/mol
Flash Point: 76.4±10.8 °C
Index of Refraction: 1.453
Molar Refractivity: 56.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.77
ACD/LogD (pH 5.5): 4.48
ACD/BCF (pH 5.5): 1498.44
ACD/KOC (pH 5.5): 6527.11
ACD/LogD (pH 7.4): 4.48
ACD/BCF (pH 7.4): 1498.44
ACD/KOC (pH 7.4): 6527.11
Polar Surface Area: 25 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 208.3±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) =  4.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.207  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -74.6 deg C
    BP  (exp database):  211 deg C
    VP  (exp database):  3.19E-01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.67
       log Kow used: 4.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.9647 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.58E-003  atm-m3/mole
   Group Method:   2.39E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.375E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.70  (KowWin est)
  Log Kaw used:  -0.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6645
   Biowin2 (Non-Linear Model)     :   0.6302
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8139  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2914
   Biowin6 (MITI Non-Linear Model):   0.2867
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2901
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   1.0162
     BioHC Half-Life (days)     :  10.3803

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  42.5 Pa (0.319 mm Hg)
  Log Koa (Koawin est  ): 5.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-008 
       Octanol/air (Koa) model:  3.97E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.55E-006 
       Mackay model           :  5.64E-006 
       Octanol/air (Koa) model:  3.18E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.8892 E-12 cm3/molecule-sec
      Half-Life =     0.384 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.602 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 4.1E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2234
      Log Koc:  3.349 

 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 = 2.920 (BCF = 831.2)
       log Kow used: 4.70 (estimated)

 Volatilization from Water:
    Henry LC:  0.0239 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1.38  hours
    Half-Life from Model Lake :      125.8  hours   (5.24 days)

 Removal In Wastewater Treatment:
    Total removal:              93.76  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    44.53  percent
    Total to Air:               49.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.61            9.2          1000       
   Water     15.6            360          1000       
   Soil      73.5            720          1000       
   Sediment  9.29            3.24e+003    0          
     Persistence Time: 391 hr




                    

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