ChemSpider 2D Image | (2R,3S)-3-Sulfanyl-2-butanol | C4H10OS

(2R,3S)-3-Sulfanyl-2-butanol

  • Molecular FormulaC4H10OS
  • Average mass106.187 Da
  • Monoisotopic mass106.045235 Da
  • ChemSpider ID557066

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2R,3S)-3-Sulfanyl-2-butanol [ACD/IUPAC Name]
(2R,3S)-3-Sulfanyl-2-butanol [German] [ACD/IUPAC Name]
(2R,3S)-3-Sulfanyl-2-butanol [French] [ACD/IUPAC Name]
2-Butanol, 3-mercapto-, (2R,3S)- [ACD/Index Name]
rel-(2R,3S)-3-Mercapto-2-butanol
(2R,3S)-3-Mercaptobutan-2-ol
(2R,3S)-3-sulfanylbutan-2-ol
(2s,3r)-3-mercapto-2-butanol
(R,S)-3-MERCAPTOBUTAN-2-OL
2-Butanol, 3-mercapto- [ACD/Index Name]
More...

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 162.3±23.0 °C at 760 mmHg
    Vapour Pressure: 0.8±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 46.5±6.0 kJ/mol
    Flash Point: 61.7±0.0 °C
    Index of Refraction: 1.472
    Molar Refractivity: 29.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.47
    ACD/LogD (pH 5.5): 0.62
    ACD/BCF (pH 5.5): 1.75
    ACD/KOC (pH 5.5): 52.01
    ACD/LogD (pH 7.4): 0.62
    ACD/BCF (pH 7.4): 1.75
    ACD/KOC (pH 7.4): 51.97
    Polar Surface Area: 59 Å2
    Polarizability: 11.9±0.5 10-24cm3
    Surface Tension: 32.2±3.0 dyne/cm
    Molar Volume: 106.9±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) =  0.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  157.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -46.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.874  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.195e+004
       log Kow used: 0.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61623 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.822E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.64  (KowWin est)
  Log Kaw used:  -5.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8557
   Biowin2 (Non-Linear Model)     :   0.9321
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1245  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8240  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4569
   Biowin6 (MITI Non-Linear Model):   0.5754
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4780
 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):  104 Pa (0.781 mm Hg)
  Log Koa (Koawin est  ): 5.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-008 
       Octanol/air (Koa) model:  1.17E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.04E-006 
       Mackay model           :  2.3E-006 
       Octanol/air (Koa) model:  9.36E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.9386 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.141 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.67E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232
      Log Koc:  0.509 

 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: 0.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2694  hours   (112.3 days)
    Half-Life from Model Lake : 2.948E+004  hours   (1228 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.538           4.28         1000       
   Water     45.3            360          1000       
   Soil      54.1            720          1000       
   Sediment  0.0863          3.24e+003    0          
     Persistence Time: 361 hr

    Click to predict properties on the Chemicalize site


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