ChemSpider 2D Image | 3-Methyl-3-sulfanyl-1-hexanol | C7H16OS

3-Methyl-3-sulfanyl-1-hexanol

  • Molecular FormulaC7H16OS
  • Average mass148.266 Da
  • Monoisotopic mass148.092178 Da
  • ChemSpider ID8305557

More details:






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

1-Hexanol, 3-mercapto-3-methyl- [ACD/Index Name]
3-Methyl-3-sulfanyl-1-hexanol [ACD/IUPAC Name]
3-Methyl-3-sulfanyl-1-hexanol [German] [ACD/IUPAC Name]
3-Méthyl-3-sulfanyl-1-hexanol [French] [ACD/IUPAC Name]
3-Methyl-3-sulfanylhexan-1-ol
1-HEXANOL 3-MERCAPTO-3-METHYL-
1-Hexanol, 3-mercapto-3-methyl-, (3S)- [ACD/Index Name]
307964-23-4 [RN]
307964-33-6 [RN]
3-Mercapto-3-methyl-1-hexanol
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 220.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.1±6.0 kJ/mol
Flash Point: 87.2±22.6 °C
Index of Refraction: 1.476
Molar Refractivity: 43.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.23
ACD/BCF (pH 5.5): 29.05
ACD/KOC (pH 5.5): 388.12
ACD/LogD (pH 7.4): 2.23
ACD/BCF (pH 7.4): 29.04
ACD/KOC (pH 7.4): 387.99
Polar Surface Area: 59 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 155.7±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) =  2.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  228.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0125  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1133
       log Kow used: 2.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1846.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.23E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.152E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.15  (KowWin est)
  Log Kaw used:  -4.670  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6518
   Biowin2 (Non-Linear Model)     :   0.5739
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8194  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6098  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6983
   Biowin6 (MITI Non-Linear Model):   0.8030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5794
 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):  1.55 Pa (0.0116 mm Hg)
  Log Koa (Koawin est  ): 6.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.94E-006 
       Octanol/air (Koa) model:  1.62E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.01E-005 
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.00013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.9703 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.133 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000113 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.75
      Log Koc:  1.296 

 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 = 0.953 (BCF = 8.977)
       log Kow used: 2.15 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1364  hours   (56.85 days)
    Half-Life from Model Lake : 1.499E+004  hours   (624.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.31  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.621           6.27         1000       
   Water     29.7            360          1000       
   Soil      69.5            720          1000       
   Sediment  0.125           3.24e+003    0          
     Persistence Time: 437 hr




                    

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