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ChemSpider 2D Image | 3340 | C5H7NOS

3340

  • Molecular FormulaC5H7NOS
  • Average mass129.180 Da
  • Monoisotopic mass129.024841 Da
  • ChemSpider ID55689

More details:






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

15679-19-3 [RN]
239-760-5 [EINECS]
2-Ethoxy thiazole
2-Ethoxy-1,3-thiazol [German] [ACD/IUPAC Name]
2-Ethoxy-1,3-thiazole [ACD/IUPAC Name]
2-Éthoxy-1,3-thiazole [French] [ACD/IUPAC Name]
2-Ethoxythiazole
2-Thiazolyl ethyl ether
3340
Ethyl 2-thiazolyl ether
More...

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

MFCD00055026 [DBID]
Q3O421Q24K [DBID]
CCRIS 4693 [DBID]
FEMA No. 3340 [DBID]
UNII:Q3O421Q24K [DBID]
UNII-Q3O421Q24K [DBID]
W334006_ALDRICH [DBID]
ZINC01850626 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Clear, colourless to pale yellow liquid; strong, burnt, roasted, meat-like, nutty odour Food and Agriculture Organization of the United Nations 2-Ethoxythiazole
      Not Available Novochemy [NC-33572]
    • Safety:

      20/21/22 Novochemy [NC-33572]
      20/21/36/37/39 Novochemy [NC-33572]
      GHS02; GHS07 Biosynth Q-100187
      GHS07; GHS09 Novochemy [NC-33572]
      H226; H315; H319; H335 Biosynth Q-100187
      H332; H403 Novochemy [NC-33572]
      IRRITANT Matrix Scientific 003947
      P210; P261; P305+P351+P338 Biosynth Q-100187
      P332+P313; P305+P351+P338 Novochemy [NC-33572]
      R52/53 Novochemy [NC-33572]
      TBC SynQuest 8H70-1-76
      Warning Biosynth Q-100187
      Warning Novochemy [NC-33572]
  • Gas Chromatography
    • Retention Index (Kovats):

      1008 (estimated with error: 89) NIST Spectra mainlib_160548, replib_249179
    • Retention Index (Normal Alkane):

      943 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15679193; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      959 (Program type: Complex; Column... (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 33C (16.5min) =>2C/min => 160C => 20C/min => 200C (9min); CAS no: 15679193; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 1.2 um; Data type: Normal alkane RI; Authors: Gijs, L.; Piraprez, G.; Perpete, P.; Spinnler, E.; Collin, S., Retention of sulfur flavours by food matrix and determination of sensorial data independent of the medium composition, Food Chem., 69, 2000, 319-330.) NIST Spectra nist ri
      941.7 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 15679193; 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
      1380 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15679193; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1388.5 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 15679193; 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: 1.1±0.1 g/cm3
Boiling Point: 167.9±23.0 °C at 760 mmHg
Vapour Pressure: 2.2±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.8±3.0 kJ/mol
Flash Point: 53.9±0.0 °C
Index of Refraction: 1.516
Molar Refractivity: 34.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.74
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.35
ACD/KOC (pH 5.5): 115.39
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.39
ACD/KOC (pH 7.4): 116.14
Polar Surface Area: 50 Å2
Polarizability: 13.5±0.5 10-24cm3
Surface Tension: 38.7±3.0 dyne/cm
Molar Volume: 112.6±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) =  2.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  190.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.57  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1745
       log Kow used: 2.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5503.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.552E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.02  (KowWin est)
  Log Kaw used:  -4.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.930
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8180
   Biowin2 (Non-Linear Model)     :   0.9684
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8556  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7385  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5893
   Biowin6 (MITI Non-Linear Model):   0.6918
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7697
 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):  69.2 Pa (0.519 mm Hg)
  Log Koa (Koawin est  ): 6.930
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.34E-008 
       Octanol/air (Koa) model:  2.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.57E-006 
       Mackay model           :  3.47E-006 
       Octanol/air (Koa) model:  0.000167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6134 E-12 cm3/molecule-sec
      Half-Life =     0.495 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.939 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.52E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  117.8
      Log Koc:  2.071 

 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 = 0.855 (BCF = 7.167)
       log Kow used: 2.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2212  hours   (92.16 days)
    Half-Life from Model Lake : 2.423E+004  hours   (1009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.17  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       0.981           11.9         1000       
   Water     30              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.108           3.24e+003    0          
     Persistence Time: 452 hr




                    

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