ChemSpider 2D Image | 3-Methyl-3-hexanethiol | C7H16S

3-Methyl-3-hexanethiol

  • Molecular FormulaC7H16S
  • Average mass132.267 Da
  • Monoisotopic mass132.097275 Da
  • ChemSpider ID2285991

More details:

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

277-603-2 [EINECS]
3-Hexanethiol, 3-methyl- [ACD/Index Name]
3-Methyl-3-hexanethiol [ACD/IUPAC Name]
3-Méthyl-3-hexanethiol [French] [ACD/IUPAC Name]
3-Methyl-3-hexanthiol [German] [ACD/IUPAC Name]
3-Methylhexane-3-thiol
73775-71-0 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.1 g/cm3
Boiling Point: 149.3±8.0 °C at 760 mmHg
Vapour Pressure: 5.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 34.1±18.6 °C
Index of Refraction: 1.448
Molar Refractivity: 42.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 225.84
ACD/KOC (pH 5.5): 1684.46
ACD/LogD (pH 7.4): 3.40
ACD/BCF (pH 7.4): 225.82
ACD/KOC (pH 7.4): 1684.28
Polar Surface Area: 39 Å2
Polarizability: 16.8±0.5 10-24cm3
Surface Tension: 26.1±3.0 dyne/cm
Molar Volume: 158.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -44.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  74.16
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67.803 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.43E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.167E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -0.233  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5006
   Biowin2 (Non-Linear Model)     :   0.3560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6948  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5357
   Biowin6 (MITI Non-Linear Model):   0.6114
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3411
 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):  424 Pa (3.18 mm Hg)
  Log Koa (Koawin est  ): 3.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.08E-009 
       Octanol/air (Koa) model:  1.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.56E-007 
       Mackay model           :  5.66E-007 
       Octanol/air (Koa) model:  1.37E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7125 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.11E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  354
      Log Koc:  2.549 

 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 = 2.081 (BCF = 120.5)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  0.0143 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.221  hours
    Half-Life from Model Lake :      109.8  hours   (4.573 days)

 Removal In Wastewater Treatment:
    Total removal:              85.94  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     9.68  percent
    Total to Air:               76.19  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.62            6.99         1000       
   Water     28.7            900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 276 hr

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