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ChemSpider 2D Image | 15016270 | C6H14OS

15016270

  • Molecular FormulaC6H14OS
  • Average mass134.240 Da
  • Monoisotopic mass134.076538 Da
  • ChemSpider ID458729

More details:






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

15016270
2-Butanethiol, 4-methoxy-2-methyl- [ACD/Index Name]
2-Mercapto-4-methoxy-2-methylbutane
301-977-9 [EINECS]
4-Methoxy-2-methyl-2-butanethiol [ACD/IUPAC Name]
4-Méthoxy-2-méthyl-2-butanethiol [French] [ACD/IUPAC Name]
4-Methoxy-2-methyl-2-butanthiol [German] [ACD/IUPAC Name]
4-Methoxy-2-methyl-2-mercaptobutane
4-Methoxy-2-methylbutane-2-thiol
94087-83-9 [RN]
More...

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

X72J2YFL9Y [DBID]
UNII:X72J2YFL9Y [DBID]
UNII-X72J2YFL9Y [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      902 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 36C=>20C/min=>120C(20min)=>2C/min=>250C(30min); CAS no: 94087839; Active phase: CP Sil 5 CB; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Lermusieau, G.; Bulens, M.; Collin, S., Use of GC-olfactometry to identify the hop aromatic compounds in beer, J. Agric. Food Chem., 49, 2001, 3867-3874.) NIST Spectra nist ri
      917 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C (2 min) ^ 40 0C/min -> 50 0C (1 min) 6 0C/min -> 230 0C; CAS no: 94087839; Active phase: SE-54; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Reiners, J.; Grosch, W., Odorants of virgin olive oils with different flavor profiles, J. Agric. Food Chem., 46(7), 1998, 2754-2763.) NIST Spectra nist ri
      1213 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 210 C; CAS no: 94087839; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Identification of potent odorants in Japanese green tea (Sen-cha), J. Agric. Food Chem., 47, 1999, 5169-5172.) NIST Spectra nist ri
      1216 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 210 C; CAS no: 94087839; Active phase: DB-Wax; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Kumazawa, K.; Masuda, H., Identification of potent odorants in Japanese green tea (Sen-cha), J. Agric. Food Chem., 47, 1999, 5169-5172.) NIST Spectra nist ri
      1207 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 35C (2min) => 40C/min =>60C(1min) => 6C/min =>230C; CAS no: 94087839; Active phase: FFAP; Phase thickness: 0.3 um; Data type: Normal alkane RI; Authors: Reiners, J.; Grosch, W., Odorants of virgin olive oils with different flavor profiles, J. Agric. Food Chem., 46(7), 1998, 2754-2763.) NIST Spectra nist ri
    • Retention Index (Linear):

      910 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 220 C; CAS no: 94087839; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Le Quere, J.-L.; Latrasse, A., Composition of the Essential Oils of Blackcurrant Buds (Ribes nigrum L.), J. Agric. Food Chem., 38(1), 1990, 3-10.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 159.1±23.0 °C at 760 mmHg
Vapour Pressure: 3.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.9±3.0 kJ/mol
Flash Point: 50.0±22.6 °C
Index of Refraction: 1.446
Molar Refractivity: 39.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.57
ACD/LogD (pH 5.5): 2.21
ACD/BCF (pH 5.5): 28.36
ACD/KOC (pH 5.5): 381.48
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.35
ACD/KOC (pH 7.4): 381.40
Polar Surface Area: 48 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 27.0±3.0 dyne/cm
Molar Volume: 148.0±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -39.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.35  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2263
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4459.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.50E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.615E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.411  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.271
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1523
   Biowin2 (Non-Linear Model)     :   0.0171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6817  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4909  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4819
   Biowin6 (MITI Non-Linear Model):   0.4649
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0579
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  407 Pa (3.05 mm Hg)
  Log Koa (Koawin est  ): 4.271
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E-009 
       Octanol/air (Koa) model:  4.58E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.66E-007 
       Mackay model           :  5.9E-007 
       Octanol/air (Koa) model:  3.67E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.6928 E-12 cm3/molecule-sec
      Half-Life =     0.239 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.872 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.28E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.89
      Log Koc:  1.253 

 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 = 0.735 (BCF = 5.436)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  9.5E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.323  hours
    Half-Life from Model Lake :      187.9  hours   (7.831 days)

 Removal In Wastewater Treatment:
    Total removal:               6.71  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  percent
    Total to Air:                4.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.919           5.74         1000       
   Water     34.4            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 486 hr




                    

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