ChemSpider 2D Image | 3-mercapto-2-methylbutanol | C5H12OS

3-mercapto-2-methylbutanol

  • Molecular FormulaC5H12OS
  • Average mass120.213 Da
  • Monoisotopic mass120.060883 Da
  • ChemSpider ID4936230

More details:






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

1-Butanol, 3-mercapto-2-methyl- [ACD/Index Name]
227456-33-9 [RN]
2-Methyl-3-sulfanyl-1-butanol [ACD/IUPAC Name]
2-Methyl-3-sulfanyl-1-butanol [German] [ACD/IUPAC Name]
2-Méthyl-3-sulfanyl-1-butanol [French] [ACD/IUPAC Name]
2-Methyl-3-sulfanylbutan-1-ol
2-METHYL-3-SULFANYL-BUTAN-1-OL, (2R,3R)-
2-METHYL-3-SULFANYL-BUTAN-1-OL, (2R,3S)-
2-METHYL-3-SULFANYL-BUTAN-1-OL, (2S,3R)-
2-METHYL-3-SULFANYL-BUTAN-1-OL, (2S,3S)-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

33D3066200 [DBID]
9KUL11V27E [DBID]
IS62N2P2CA [DBID]
LDM822QF34 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 190.1±23.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 49.6±6.0 kJ/mol
Flash Point: 68.8±22.6 °C
Index of Refraction: 1.472
Molar Refractivity: 34.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.93
ACD/LogD (pH 5.5): 1.19
ACD/BCF (pH 5.5): 4.74
ACD/KOC (pH 5.5): 106.05
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.74
ACD/KOC (pH 7.4): 105.98
Polar Surface Area: 59 Å2
Polarizability: 13.7±0.5 10-24cm3
Surface Tension: 32.4±3.0 dyne/cm
Molar Volume: 123.4±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  185.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.173  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.088e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20258 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.515E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -4.916  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.046
      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)    :   0.4645
   Biowin6 (MITI Non-Linear Model):   0.5813
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5040
 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):  20.5 Pa (0.154 mm Hg)
  Log Koa (Koawin est  ): 6.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E-007 
       Octanol/air (Koa) model:  2.73E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.28E-006 
       Mackay model           :  1.17E-005 
       Octanol/air (Koa) model:  2.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.5428 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.192 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  6.245
      Log Koc:  0.795 

 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 = 0.169 (BCF = 1.476)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2162  hours   (90.1 days)
    Half-Life from Model Lake : 2.368E+004  hours   (986.8 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.539           4.38         1000       
   Water     42.1            360          1000       
   Soil      57.2            720          1000       
   Sediment  0.0869          3.24e+003    0          
     Persistence Time: 372 hr




                    

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