ChemSpider 2D Image | 2-(5-Methyl-1,3-thiazol-4-yl)ethanol | C6H9NOS

2-(5-Methyl-1,3-thiazol-4-yl)ethanol

  • Molecular FormulaC6H9NOS
  • Average mass143.207 Da
  • Monoisotopic mass143.040482 Da
  • ChemSpider ID246834

More details:

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

2-(5-methyl-1,3-thiazol-4-yl)ethan-1-ol
2-(5-Methyl-1,3-thiazol-4-yl)ethanol [ACD/IUPAC Name]
2-(5-Methyl-1,3-thiazol-4-yl)ethanol [German] [ACD/IUPAC Name]
2-(5-Méthyl-1,3-thiazol-4-yl)éthanol [French] [ACD/IUPAC Name]
38067-32-2 [RN]
4-Thiazoleethanol, 5-methyl- [ACD/Index Name]
2-(5-Methylthiazol-4-yl)ethanol
38322-50-8 [RN]
BS-17150
MFCD13184170

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

NSC131817 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 257.8±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±3.0 kJ/mol
    Flash Point: 109.7±23.2 °C
    Index of Refraction: 1.564
    Molar Refractivity: 38.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.04
    ACD/LogD (pH 5.5): 0.63
    ACD/BCF (pH 5.5): 1.76
    ACD/KOC (pH 5.5): 52.18
    ACD/LogD (pH 7.4): 0.63
    ACD/BCF (pH 7.4): 1.77
    ACD/KOC (pH 7.4): 52.37
    Polar Surface Area: 61 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 49.9±3.0 dyne/cm
    Molar Volume: 118.7±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) =  1.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  259.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000764  (Modified Grain method)
    Subcooled liquid VP: 0.00171 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9081
       log Kow used: 1.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  67435 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.585E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.11  (KowWin est)
  Log Kaw used:  -8.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.142
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9474
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6335  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4906
   Biowin6 (MITI Non-Linear Model):   0.5319
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4058
 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):  0.228 Pa (0.00171 mm Hg)
  Log Koa (Koawin est  ): 9.142
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.32E-005 
       Octanol/air (Koa) model:  0.00034 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000475 
       Mackay model           :  0.00105 
       Octanol/air (Koa) model:  0.0265 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.5366 E-12 cm3/molecule-sec
      Half-Life =     1.419 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000763 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.9
      Log Koc:  1.413 

 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 = -0.492 (BCF = 0.3219)
       log Kow used: 1.11 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.086E+006  hours   (1.286E+005 days)
    Half-Life from Model Lake : 3.367E+007  hours   (1.403E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00502         34.1         1000       
   Water     33.6            360          1000       
   Soil      66.3            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 616 hr

    Click to predict properties on the Chemicalize site


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