ChemSpider 2D Image | 2-Methoxy thiazole | C4H5NOS

2-Methoxy thiazole

  • Molecular FormulaC4H5NOS
  • Average mass115.154 Da
  • Monoisotopic mass115.009186 Da
  • ChemSpider ID500316

More details:






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

14542-13-3 [RN]
2-Methoxy thiazole
2-Methoxy-1,3-thiazol [German] [ACD/IUPAC Name]
2-Methoxy-1,3-thiazole [ACD/IUPAC Name]
2-Méthoxy-1,3-thiazole [French] [ACD/IUPAC Name]
Thiazole, 2-methoxy- [ACD/Index Name]
"2-METHOXY-1,3-THIAZOLE"
"2-METHOXY-1,3-THIAZOLE"|"2-METHOXY-1,3-THIAZOLE"
[14542-13-3]
2-Methoxy Thiazole (en)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD01631143 [DBID]
558532_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC02381581 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Light-yellow Liquid Novochemy [NC-03410]
    • Safety:

      10 Alfa Aesar B25655
      20/21/22 Novochemy [NC-03410]
      20/21/36/37/39 Novochemy [NC-03410]
      3 Alfa Aesar B25655
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B25655
      GHS07; GHS09 Novochemy [NC-03410]
      H226 Alfa Aesar B25655
      H332; H403 Novochemy [NC-03410]
      IRRITANT Matrix Scientific 069221
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar B25655
      P261; P262 Biosynth Q-100170
      P309+P311; P211; P242 Novochemy [NC-03410]
      R52/53 Novochemy [NC-03410]
      TBC SynQuest 8H70-1-81
      Warning Alfa Aesar B25655
      Warning Novochemy [NC-03410]
  • Gas Chromatography
    • Retention Index (Kovats):

      908 (estimated with error: 89) NIST Spectra mainlib_1878
    • Retention Index (Normal Alkane):

      869.5 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 14542133; Active phase: SE-30; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri
      1338.6 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 14542133; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Pittet, A.O.; Hruza, D.E., Comparative study of flavor properties of thiazole derivatives, J. Agric. Food Chem., 22(2), 1974, 264-269.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 148.7±23.0 °C at 760 mmHg
Vapour Pressure: 5.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 37.0±3.0 kJ/mol
Flash Point: 43.7±22.6 °C
Index of Refraction: 1.524
Molar Refractivity: 29.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.21
ACD/LogD (pH 5.5): 0.96
ACD/BCF (pH 5.5): 3.18
ACD/KOC (pH 5.5): 79.50
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.19
ACD/KOC (pH 7.4): 79.93
Polar Surface Area: 50 Å2
Polarizability: 11.7±0.5 10-24cm3
Surface Tension: 39.7±3.0 dyne/cm
Molar Volume: 96.1±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.56  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5169
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16893 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-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.573E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -5.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8246
   Biowin2 (Non-Linear Model)     :   0.9740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8866  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7587  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5816
   Biowin6 (MITI Non-Linear Model):   0.6865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7437
 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):  189 Pa (1.42 mm Hg)
  Log Koa (Koawin est  ): 6.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E-008 
       Octanol/air (Koa) model:  8.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.72E-007 
       Mackay model           :  1.27E-006 
       Octanol/air (Koa) model:  7.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2696 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.889 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.2E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  63.86
      Log Koc:  1.805 

 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 = 0.477 (BCF = 3)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2769  hours   (115.4 days)
    Half-Life from Model Lake :  3.03E+004  hours   (1262 days)

 Removal In Wastewater Treatment:
    Total removal:               1.99  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.23            15.8         1000       
   Water     35.5            360          1000       
   Soil      63.2            720          1000       
   Sediment  0.0857          3.24e+003    0          
     Persistence Time: 433 hr




                    

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