ChemSpider 2D Image | Tert-Butylthiol | C4H10S

Tert-Butylthiol

  • Molecular FormulaC4H10S
  • Average mass90.187 Da
  • Monoisotopic mass90.050323 Da
  • ChemSpider ID6147

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

1,1-Dimethylethanethiol
200-890-2 [EINECS]
2-Methyl-2-propanethiol [ACD/IUPAC Name]
2-Méthyl-2-propanethiol [French] [ACD/IUPAC Name]
2-Methyl-2-propanthiol [German] [ACD/IUPAC Name]
2-Methylpropane-2-thiol
2-Propanethiol, 2-methyl- [ACD/Index Name]
75-66-1 [RN]
MFCD00004857
propane-2-thiol, 2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

489PW92WIV [DBID]
505947 [DBID]
109207_ALDRICH [DBID]
20230_FLUKA [DBID]
519499_ALDRICH [DBID]
BRN 0505947 [DBID]
HSDB 1611 [DBID]
NSC229569 [DBID]
NSC229612 [DBID]
NSC3903 [DBID]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 67.0±8.0 °C at 760 mmHg
    Vapour Pressure: 160.1±0.1 mmHg at 25°C
    Enthalpy of Vaporization: 28.5±0.0 kJ/mol
    Flash Point: -24.4±0.0 °C
    Index of Refraction: 1.437
    Molar Refractivity: 28.4±0.3 cm3
    #H bond acceptors: 0
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.95
    ACD/LogD (pH 5.5): 2.27
    ACD/BCF (pH 5.5): 31.36
    ACD/KOC (pH 5.5): 409.95
    ACD/LogD (pH 7.4): 2.27
    ACD/BCF (pH 7.4): 31.36
    ACD/KOC (pH 7.4): 409.91
    Polar Surface Area: 39 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 23.1±3.0 dyne/cm
    Molar Volume: 108.7±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) =  2.14
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  83.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  -82.28  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  168  (Mean VP of Antoine & Grain methods)
        MP  (exp database):  -0.5 deg C
        BP  (exp database):  64 deg C
        VP  (exp database):  1.81E+02 mm Hg at 25 deg C
    
     Water Solubility Estimate from Log Kow (WSKOW v1.41):
        Water Solubility at 25 deg C (mg/L):  1855
           log Kow used: 2.14 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  1888 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Thiols(mercaptans)
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   6.11E-003  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  1.075E-002 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.14  (KowWin est)
      Log Kaw used:  -0.602  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  2.742
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5207
       Biowin2 (Non-Linear Model)     :   0.5012
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7878  (weeks       )
       Biowin4 (Primary Survey Model) :   3.5642  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.5127
       Biowin6 (MITI Non-Linear Model):   0.5937
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.2631
     Ready Biodegradability Prediction:   YES
    
    Hydrocarbon Biodegradation (BioHCwin v1.01):
        Structure incompatible with current estimation method!
    
     Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
      Vapor pressure (liquid/subcooled):  2.41E+004 Pa (181 mm Hg)
      Log Koa (Koawin est  ): 2.742
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.24E-010 
           Octanol/air (Koa) model:  1.36E-010 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  4.49E-009 
           Mackay model           :  9.94E-009 
           Octanol/air (Koa) model:  1.08E-008 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  33.0018 E-12 cm3/molecule-sec
          Half-Life =     0.324 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.889 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 7.22E-009 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  48.64
          Log Koc:  1.687 
    
     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 = 0.947 (BCF = 8.842)
           log Kow used: 2.14 (estimated)
    
     Volatilization from Water:
        Henry LC:  0.00611 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       1.06  hours
        Half-Life from Model Lake :      91.19  hours   (3.8 days)
    
     Removal In Wastewater Treatment:
        Total removal:              70.90  percent
        Total biodegradation:        0.04  percent
        Total sludge adsorption:     1.08  percent
        Total to Air:               69.78  percent
          (using 10000 hr Bio P,A,S)
    
     Level III Fugacity Model:
               Mass Amount    Half-Life    Emissions
                (percent)        (hr)       (kg/hr)
       Air       8.63            7.75         1000       
       Water     68.2            360          1000       
       Soil      22.9            720          1000       
       Sediment  0.283           3.24e+003    0          
         Persistence Time: 92.6 hr
    
    
    
    
                        

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