ChemSpider 2D Image | 3-(Methylthio)-1-butanol | C5H12OS

3-(Methylthio)-1-butanol

  • Molecular FormulaC5H12OS
  • Average mass120.213 Da
  • Monoisotopic mass120.060883 Da
  • ChemSpider ID16043372

More details:

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

16630-56-1 [RN]
1-Butanol, 3-(methylthio)- [ACD/Index Name]
3-(Methylsulfanyl)-1-butanol [ACD/IUPAC Name]
3-(Methylsulfanyl)-1-butanol [German] [ACD/IUPAC Name]
3-(Méthylsulfanyl)-1-butanol [French] [ACD/IUPAC Name]
3-(Methylthio)-1-butanol
1-BUTANOL,3-(METHYLTHIO)-
3-(METHYLSULFANYL)BUTAN-1-OL
3-(METHYLSULFANYL)BUTAN-1-OL|3-(METHYLSULFANYL)BUTAN-1-OL
3-(Methylthio)butanol
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 165.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.6±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±6.0 kJ/mol
    Flash Point: 81.7±18.5 °C
    Index of Refraction: 1.477
    Molar Refractivity: 34.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.75
    ACD/LogD (pH 5.5): 1.23
    ACD/BCF (pH 5.5): 5.03
    ACD/KOC (pH 5.5): 110.57
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 5.03
    ACD/KOC (pH 7.4): 110.57
    Polar Surface Area: 46 Å2
    Polarizability: 13.8±0.5 10-24cm3
    Surface Tension: 33.6±3.0 dyne/cm
    Molar Volume: 122.9±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) =  0.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -26.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.172  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.868e+004
       log Kow used: 0.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38551 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.85  (KowWin est)
  Log Kaw used:  -5.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8490
   Biowin2 (Non-Linear Model)     :   0.9183
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0935  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8038  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5646
   Biowin6 (MITI Non-Linear Model):   0.7021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6958
 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):  20.5 Pa (0.154 mm Hg)
  Log Koa (Koawin est  ): 6.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  6.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-006 
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  5.06E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1144 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.48E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.298
      Log Koc:  0.863 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.85 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9554  hours   (398.1 days)
    Half-Life from Model Lake : 1.043E+005  hours   (4346 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.67            9.47         1000       
   Water     40.8            360          1000       
   Soil      58.4            720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 432 hr

    Click to predict properties on the Chemicalize site


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