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ChemSpider 2D Image | 2-Propyl-1,3-thiazole | C6H9NS

2-Propyl-1,3-thiazole

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID78659

More details:

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

17626-75-4 [RN]
241-606-7 [EINECS]
2-Propyl-1,3-thiazol [German] [ACD/IUPAC Name]
2-Propyl-1,3-thiazole [ACD/IUPAC Name]
2-Propyl-1,3-thiazole [French] [ACD/IUPAC Name]
2-Propylthiazole
MFCD00053154 [MDL number]
T5N CSJ B3 [WLN]
Thiazole, 2-propyl- [ACD/Index Name]
"2-PROPYL-1,3-THIAZOLE"
More...

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

T395979VRL [DBID]
UNII:T395979VRL [DBID]
UNII-T395979VRL [DBID]
ZINC00164546 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      10 Alfa Aesar A11574
      23-26-37 Alfa Aesar A11574
      3 Alfa Aesar A11574
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar A11574
      H226 Alfa Aesar A11574
      P210-P280-P240-P303+P361+P353-P403+P235-P501a Alfa Aesar A11574
      Warning Alfa Aesar A11574
  • Gas Chromatography

    • Retention Index (Kovats):

      1031 (estimated with error: 89) NIST Spectra mainlib_285538, replib_104213

    • Retention Index (Normal Alkane):

      969 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 260 C; End time: 60 min; Start time: 5 min; CAS no: 17626754; Active phase: DB-1; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Yu, T.-H.; Wu, C.-M.; Ho, C.-T., Volatile compounds generated from the thermal interaction of glucose and alliin or deoxyalliin in propylene glycol, Food Chem., 51, 1994, 281-286.) NIST Spectra nist ri
      970.3 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 17626754; 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
      1372 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 50 C; End T: 200 C; End time: 40 min; CAS no: 17626754; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Horiuchi, M.; Umano, K.; Shibamoto, T., Analysis of volatile compounds formed from fish oil heated with cysteine and trimethylamine oxide, J. Agric. Food Chem., 46(12), 1998, 5232-5237.) NIST Spectra nist ri
      1381 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 200 C; Start time: 2 min; CAS no: 17626754; Active phase: DB-Wax; Carrier gas: He; Data type: Normal alkane RI; Authors: Umano, K.; Hagi, Y.; Nakahara, K.; Shyoji, A.; Shibamoto, T., Volatile chemicals formed in the headspace of a heated D-glucose/L-cysteine Maillard model system, J. Agric. Food Chem., 43, 1995, 2212-2218.) NIST Spectra nist ri
      1380.4 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 17626754; 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

    • Retention Index (Linear):

      981 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C =>60C/min => 60C (5min) => 4C/min => 250C; CAS no: 17626754; Active phase: DB-5; Carrier gas: He; Data type: Linear RI; Authors: Mottram, D.S.; Whitfield, F.B., Volatile compounds from the reaction of cysteine, ribose, and phospholipid in low-moisture systems, J. Agric. Food Chem., 43, 1995, 984-988.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 168.3±9.0 °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: 53.1±7.6 °C
Index of Refraction: 1.520
Molar Refractivity: 36.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.16
ACD/LogD (pH 5.5): 1.98
ACD/BCF (pH 5.5): 18.74
ACD/KOC (pH 5.5): 282.88
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 18.90
ACD/KOC (pH 7.4): 285.28
Polar Surface Area: 41 Å2
Polarizability: 14.6±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 121.5±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) =  2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  189.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  29.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.489  (Modified Grain method)
    Subcooled liquid VP: 0.54 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):  661.1
       log Kow used: 2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  997.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.238E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.52  (KowWin est)
  Log Kaw used:  -3.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.036
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7417
   Biowin2 (Non-Linear Model)     :   0.8556
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8432  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5957  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3443
   Biowin6 (MITI Non-Linear Model):   0.3585
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4699
 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):  72 Pa (0.54 mm Hg)
  Log Koa (Koawin est  ): 6.036
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17E-008 
       Octanol/air (Koa) model:  2.67E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.5E-006 
       Mackay model           :  3.33E-006 
       Octanol/air (Koa) model:  2.13E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.9437 E-12 cm3/molecule-sec
      Half-Life =     1.800 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.595 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.42E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.242 (BCF = 17.47)
       log Kow used: 2.52 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      89.79  hours   (3.741 days)
    Half-Life from Model Lake :       1074  hours   (44.75 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.04  percent
    Total to Air:                0.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.86            43.2         1000       
   Water     26.6            360          1000       
   Soil      70.4            720          1000       
   Sediment  0.191           3.24e+003    0          
     Persistence Time: 455 hr

Click to predict properties on the Chemicalize site


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