ChemSpider 2D Image | MFCD00040197 | C7H16OS

MFCD00040197

  • Molecular FormulaC7H16OS
  • Average mass148.266 Da
  • Monoisotopic mass148.092178 Da
  • ChemSpider ID3339674

More details:

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

1-Hexanol, 6-(methylthio)- [ACD/Index Name]
6-(Methylsulfanyl)-1-hexanol [ACD/IUPAC Name]
6-(Methylsulfanyl)-1-hexanol [German] [ACD/IUPAC Name]
6-(Méthylsulfanyl)-1-hexanol [French] [ACD/IUPAC Name]
6-(METHYLTHIO)-1-HEXANOL
98433-41-1 [RN]
MFCD00040197
6-(METHYLSULFANYL)HEXAN-1-OL
6-methylsulfanylhexan-1-ol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 224.3±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.6±6.0 kJ/mol
Flash Point: 109.8±21.3 °C
Index of Refraction: 1.478
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.54
ACD/LogD (pH 5.5): 1.96
ACD/BCF (pH 5.5): 18.15
ACD/KOC (pH 5.5): 277.18
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 18.15
ACD/KOC (pH 7.4): 277.18
Polar Surface Area: 46 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 34.9±3.0 dyne/cm
Molar Volume: 155.6±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) =  1.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  7.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00787  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1806
       log Kow used: 1.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2392.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.18E-007  atm-m3/mole
   Group Method:   9.09E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.502E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.91  (KowWin est)
  Log Kaw used:  -5.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.227
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8357
   Biowin2 (Non-Linear Model)     :   0.8830
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0315  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7633  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7291
   Biowin6 (MITI Non-Linear Model):   0.8637
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0452
 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):  0.988 Pa (0.00741 mm Hg)
  Log Koa (Koawin est  ): 7.227
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04E-006 
       Octanol/air (Koa) model:  4.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00011 
       Mackay model           :  0.000243 
       Octanol/air (Koa) model:  0.000331 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.5347 E-12 cm3/molecule-sec
      Half-Life =     0.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.960 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000176 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.27
      Log Koc:  1.451 

 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 = 0.771 (BCF = 5.896)
       log Kow used: 1.91 (estimated)

 Volatilization from Water:
    Henry LC:  9.09E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       7844  hours   (326.8 days)
    Half-Life from Model Lake : 8.567E+004  hours   (3570 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.713           11.9         1000       
   Water     29.1            360          1000       
   Soil      70.1            720          1000       
   Sediment  0.0937          3.24e+003    0          
     Persistence Time: 497 hr

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