ChemSpider 2D Image | 2-(2-Amino-4-methyl-1,3-thiazol-5-yl)ethanol | C6H10N2OS

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

  • Molecular FormulaC6H10N2OS
  • Average mass158.221 Da
  • Monoisotopic mass158.051376 Da
  • ChemSpider ID133039

More details:






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

2-(2-Amino-4-methyl-1,3-thiazol-5-yl)ethanol [ACD/IUPAC Name]
2-(2-Amino-4-methyl-1,3-thiazol-5-yl)ethanol [German] [ACD/IUPAC Name]
2-(2-Amino-4-méthyl-1,3-thiazol-5-yl)éthanol [French] [ACD/IUPAC Name]
5-Thiazoleethanol, 2-amino-4-methyl- [ACD/Index Name]
1820-94-6 [RN]
2-(2-amino-4-methylthiazol-5-yl)ethanol
2-amino-4-methyl-5-hydroxyethylthiazole
2-Amino-4-methyl-5-Thiazoleethanol
54901-53-0 [RN]
5-Thiazoleethanol,2-amino-4-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC91915 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 342.1±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 160.7±23.7 °C
Index of Refraction: 1.627
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.02
ACD/LogD (pH 5.5): 0.03
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 16.96
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.12
ACD/KOC (pH 7.4): 37.64
Polar Surface Area: 87 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 121.0±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) =  0.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.81E-006  (Modified Grain method)
    Subcooled liquid VP: 4.79E-005 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):  1.083e+004
       log Kow used: 0.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.7697e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.00E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.95  (KowWin est)
  Log Kaw used:  -11.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7065
   Biowin2 (Non-Linear Model)     :   0.7553
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7248  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5035  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2801
   Biowin6 (MITI Non-Linear Model):   0.1608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2235
 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):  0.00639 Pa (4.79E-005 mm Hg)
  Log Koa (Koawin est  ): 12.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00047 
       Octanol/air (Koa) model:  0.668 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0167 
       Mackay model           :  0.0362 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.8457 E-12 cm3/molecule-sec
      Half-Life =     1.562 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.749 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.95 (estimated)

 Volatilization from Water:
    Henry LC:  8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.206E+009  hours   (3.836E+008 days)
    Half-Life from Model Lake : 1.004E+011  hours   (4.184E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.06e-006       37.5         1000       
   Water     41.2            900          1000       
   Soil      58.7            1.8e+003     1000       
   Sediment  0.0861          8.1e+003     0          
     Persistence Time: 1.05e+003 hr




                    

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