ChemSpider 2D Image | 2-(Isopropylsulfanyl)butane | C7H16S

2-(Isopropylsulfanyl)butane

  • Molecular FormulaC7H16S
  • Average mass132.267 Da
  • Monoisotopic mass132.097275 Da
  • ChemSpider ID458036

More details:






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

2-(Isopropylsulfanyl)butan [German] [ACD/IUPAC Name]
2-(Isopropylsulfanyl)butane [ACD/IUPAC Name]
2-(Isopropylsulfanyl)butane [French] [ACD/IUPAC Name]
Butane, 2-[(1-methylethyl)thio]- [ACD/Index Name]
sec-Butyl isopropyl sulfide
Sulfide, sec-butyl isopropyl
2-((1-Methylethyl)thio)butane
2,4-Dimethyl-3-thiahexane
22438-36-4 [RN]
  • Gas Chromatography
    • Retention Index (Kovats):

      840 (estimated with error: 46) NIST Spectra mainlib_3025
      887 (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: 22438364; 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
      886 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 110 C; CAS no: 22438364; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      890 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 130 C; CAS no: 22438364; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
      897 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 22438364; Active phase: Apiezon L; Data type: Kovats RI; Authors: Martinu, V.; Janak, J., Gas-liquid chromatographic retention data of some aliphatic and alicyclic sulphides, J. Chromatogr., 52, 1970, 69-75.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      887 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 22438364; Active phase: Apiezon M; Data type: Normal alkane RI; Authors: Du, X., Molecular structure index method for predicting Kovats retention index of sulfides, J. Shenzhen Univ. (Sci. & Engineering), 22(1), 2005, 70-74., Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 22438364; 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: 148.4±8.0 °C at 760 mmHg
Vapour Pressure: 5.4±0.3 mmHg at 25°C
Enthalpy of Vaporization: 36.9±3.0 kJ/mol
Flash Point: 29.4±10.8 °C
Index of Refraction: 1.447
Molar Refractivity: 42.4±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 269.26
ACD/KOC (pH 5.5): 1910.40
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 269.26
ACD/KOC (pH 7.4): 1910.40
Polar Surface Area: 25 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 25.3±3.0 dyne/cm
Molar Volume: 158.8±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) =  3.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  135.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -67.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  157.8
       log Kow used: 3.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  246.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.790E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.23  (KowWin est)
  Log Kaw used:  -0.878  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6846
   Biowin2 (Non-Linear Model)     :   0.7559
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9069  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6569  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2684
   Biowin6 (MITI Non-Linear Model):   0.2719
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2121
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8170
     BioHC Half-Life (days)     :   6.5616

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  980 Pa (7.35 mm Hg)
  Log Koa (Koawin est  ): 4.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-009 
       Octanol/air (Koa) model:  3.15E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.11E-007 
       Mackay model           :  2.45E-007 
       Octanol/air (Koa) model:  2.52E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.2623 E-12 cm3/molecule-sec
      Half-Life =     0.287 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.445 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1.78E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  373
      Log Koc:  2.572 

 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 = 1.785 (BCF = 60.99)
       log Kow used: 3.23 (estimated)

 Volatilization from Water:
    Henry LC:  0.00324 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.381  hours
    Half-Life from Model Lake :      111.5  hours   (4.646 days)

 Removal In Wastewater Treatment:
    Total removal:              58.66  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     5.80  percent
    Total to Air:               52.77  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.18            6.89         1000       
   Water     24.5            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.635           3.24e+003    0          
     Persistence Time: 261 hr




                    

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