ChemSpider 2D Image | Isopropyl Sulfide | C6H14S

Isopropyl Sulfide

  • Molecular FormulaC6H14S
  • Average mass118.240 Da
  • Monoisotopic mass118.081619 Da
  • ChemSpider ID11761

More details:






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

2-(Isopropylsulfanyl)propan [German] [ACD/IUPAC Name]
2-(Isopropylsulfanyl)propane [ACD/IUPAC Name]
2-(Isopropylsulfanyl)propane [French] [ACD/IUPAC Name]
2-(Propan-2-ylsulfanyl)propan
2-(propan-2-ylsulfanyl)propane
2,2'-thiodipropane
2,4-dimethyl-3-thiapentane
210-911-7 [EINECS]
625-80-9 [RN]
Diisopropyl sulfide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

I26809_ALDRICH [DBID]
NSC 75121 [DBID]
NSC75121 [DBID]
TL8004193 [DBID]
ZINC01674077 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      liquid with a penetrating and very unpleasant odour OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Highly flammable. Incompatible with strong oxidizing agents,strong bases, strong reducing agents. OU Chemical Safety Data (No longer updated) More details
    • Safety:

      11-36/37/38 Alfa Aesar B21302
      3 Alfa Aesar B21302
      7-26-33-37-60 Alfa Aesar B21302
      9-16-23-26-33-37-60 Alfa Aesar B21302
      Danger Alfa Aesar B21302
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B21302
      H225-H315-H319-H335 Alfa Aesar B21302
      P210-P261-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar B21302
      Safety glasses; good ventilation. OU Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      740 (estimated with error: 46) NIST Spectra mainlib_233893, replib_2070, replib_20432
      788 (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: 625809; 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
      787 (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: 625809; 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):

      778 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 33C (16.5min) =>2C/min => 160C => 20C/min => 200C (9min); CAS no: 625809; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Gijs, L.; Piraprez, G.; Perpete, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 69, 2000, 319-330.) NIST Spectra nist ri
      784 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 625809; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Dependence of Gas Chromatographic Retention Indices on Dynamics Molecular Characteristics, Zh. Fiz. Khim., 73(5), 1999, 905-910, In original 905-910.) NIST Spectra nist ri
      788 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 625809; 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: 625809; 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: 120.0±0.0 °C at 760 mmHg
Vapour Pressure: 18.6±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.8±0.0 kJ/mol
Flash Point: 7.2±0.0 °C
Index of Refraction: 1.443
Molar Refractivity: 37.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): 3.16
ACD/BCF (pH 5.5): 148.40
ACD/KOC (pH 5.5): 1247.14
ACD/LogD (pH 7.4): 3.16
ACD/BCF (pH 7.4): 148.40
ACD/KOC (pH 7.4): 1247.14
Polar Surface Area: 25 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 24.4±3.0 dyne/cm
Molar Volume: 142.3±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) =  2.74
    Log Kow (Exper. database match) =  2.84
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  111.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -79.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  15.6  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -78.1 deg C
    BP  (exp database):  120.1 deg C
    VP  (exp database):  1.92E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  382.5
       log Kow used: 2.84 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  759.61 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.345E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (exp database)
  Log Kaw used:  -1.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6913
   Biowin2 (Non-Linear Model)     :   0.7908
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9379  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6771  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2607
   Biowin6 (MITI Non-Linear Model):   0.2671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1861
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7506
     BioHC Half-Life (days)     :   5.6313

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.56E+003 Pa (19.2 mm Hg)
  Log Koa (Koawin est  ): 3.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-009 
       Octanol/air (Koa) model:  1.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.23E-008 
       Mackay model           :  9.37E-008 
       Octanol/air (Koa) model:  1.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6331 E-12 cm3/molecule-sec
      Half-Life =     0.328 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 6.8E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193
      Log Koc:  2.286 

 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 = 1.487 (BCF = 30.68)
       log Kow used: 2.84 (expkow database)

 Volatilization from Water:
    Henry LC:  0.00244 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.371  hours
    Half-Life from Model Lake :      106.1  hours   (4.422 days)

 Removal In Wastewater Treatment:
    Total removal:              51.07  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.15  percent
    Total to Air:               47.85  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.25            7.87         1000       
   Water     30.8            360          1000       
   Soil      65.6            720          1000       
   Sediment  0.383           3.24e+003    0          
     Persistence Time: 212 hr




                    

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