ChemSpider 2D Image | 3,3-Dimethyl-2-thiabutane | C5H12S

3,3-Dimethyl-2-thiabutane

  • Molecular FormulaC5H12S
  • Average mass104.214 Da
  • Monoisotopic mass104.065971 Da
  • ChemSpider ID122294

More details:






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

2-Methyl-2-(methylsulfanyl)propan [German] [ACD/IUPAC Name]
2-Methyl-2-(methylsulfanyl)propane [ACD/IUPAC Name]
2-Méthyl-2-(méthylsulfanyl)propane [French] [ACD/IUPAC Name]
2-Methyl-2-(methylthio)propane
3,3-Dimethyl-2-thiabutane
6163-64-0 [RN]
97759-61-0 [RN]
MFCD00008840 [MDL number]
Propane, 2-methyl-2- (methylthio)-
Propane, 2-methyl-2-(methylthio)- [ACD/Index Name]
More...

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

294012_ALDRICH [DBID]
NSC97331 [DBID]
ZINC01632450 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      11 Alfa Aesar B22390
      3 Alfa Aesar B22390
      9-16-23-33 Alfa Aesar B22390
      Danger Alfa Aesar B22390
      DANGER: FLAMMABLE, irritates skin and eyes Alfa Aesar B22390
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B22390
      H225 Alfa Aesar B22390
      P210-P261-P243-P403 Alfa Aesar B22390
  • Gas Chromatography
    • Retention Index (Kovats):

      685 (estimated with error: 46) NIST Spectra mainlib_340442, replib_249864, replib_1289, replib_237084
      724 (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: 6163640; 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
    • Retention Index (Normal Alkane):

      710 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 6163640; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., The Principle of Structural Analogy in the Calculation of Gas Chromatographic Retention Indices using Physico-Chemical Constants of Organic Compounds, Zh. Anal. Khim. (Rus.), 53(1), 1998, 43-49, In original 43-49.) NIST Spectra nist ri
      725.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 ft; Column type: Packed; CAS no: 6163640; Active phase: SE-30; Substrate: Chromosorb P; Data type: Normal alkane RI; Authors: Holloway, C.J.; Tegtmeier, F.; Brunner, G.; Trautschold, I., Gas Chromatographic Method for the Quantitative Assay of Alkane Thiol S-Methyltransferase, J. Chromatogr., 202, 1980, 423-429.) NIST Spectra nist ri
      724 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 6163640; 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: 6163640; 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
      725 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.50 mm; Column length: 100 m; Column type: Capillary; CAS no: 6163640; Active phase: SE-52; Data type: Normal alkane RI; Authors: van Langenhove, H.; Schamp, N., Identification of Volatiles in the Head Space of Acid-Treated Phosphate Rock by Gas Chromatography-Mass Spectromety, J. Chromatogr., 351, 1986, 65-75.) 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: 101.5±0.0 °C at 760 mmHg
Vapour Pressure: 40.5±0.1 mmHg at 25°C
Enthalpy of Vaporization: 32.7±3.0 kJ/mol
Flash Point: -10.6±10.8 °C
Index of Refraction: 1.443
Molar Refractivity: 33.2±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.12
ACD/LogD (pH 5.5): 2.26
ACD/BCF (pH 5.5): 30.70
ACD/KOC (pH 5.5): 403.77
ACD/LogD (pH 7.4): 2.26
ACD/BCF (pH 7.4): 30.70
ACD/KOC (pH 7.4): 403.77
Polar Surface Area: 25 Å2
Polarizability: 13.2±0.5 10-24cm3
Surface Tension: 24.0±3.0 dyne/cm
Molar Volume: 125.1±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) =  2.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  92.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -74.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  50.6  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1279
       log Kow used: 2.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2020.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.425E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.28  (KowWin est)
  Log Kaw used:  -1.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.404
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5140
   Biowin2 (Non-Linear Model)     :   0.4516
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7568  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4714
   Biowin6 (MITI Non-Linear Model):   0.4985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1836
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8432
     BioHC Half-Life (days)     :   6.9687

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.45E+003 Pa (48.4 mm Hg)
  Log Koa (Koawin est  ): 3.404
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.65E-010 
       Octanol/air (Koa) model:  6.22E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.68E-008 
       Mackay model           :  3.72E-008 
       Octanol/air (Koa) model:  4.98E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2626 E-12 cm3/molecule-sec
      Half-Life =     3.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.340 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.7E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.63
      Log Koc:  1.985 

 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 = 1.057 (BCF = 11.39)
       log Kow used: 2.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.00184 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.367  hours
    Half-Life from Model Lake :      100.5  hours   (4.188 days)

 Removal In Wastewater Treatment:
    Total removal:              43.89  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     1.73  percent
    Total to Air:               42.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       21.6            78.7         1000       
   Water     37.2            360          1000       
   Soil      41              720          1000       
   Sediment  0.186           3.24e+003    0          
     Persistence Time: 180 hr




                    

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