ChemSpider 2D Image | 2-(5-methyl-1H-pyrazol-3-yl)thiazole | C7H7N3S

2-(5-methyl-1H-pyrazol-3-yl)thiazole

  • Molecular FormulaC7H7N3S
  • Average mass165.216 Da
  • Monoisotopic mass165.036072 Da
  • ChemSpider ID17928836

More details:

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

1187559-72-3 [RN]
2-(5-Methyl-1H-pyrazol-3-yl)-1,3-thiazol [German] [ACD/IUPAC Name]
2-(5-Methyl-1H-pyrazol-3-yl)-1,3-thiazole [ACD/IUPAC Name]
2-(5-Méthyl-1H-pyrazol-3-yl)-1,3-thiazole [French] [ACD/IUPAC Name]
2-(5-methyl-1H-pyrazol-3-yl)thiazole
Thiazole, 2-(5-methyl-1H-pyrazol-3-yl)- [ACD/Index Name]
2-(5-methylpyrazol-3-yl)-1,3-thiazole
5-Methyl-3-(1,3-thiazol-2-yl)-1H-pyrazole
methylpyrazolylthiazole
MFCD08056642 [MDL number]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 394.3±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 61.9±3.0 kJ/mol
    Flash Point: 198.1±18.8 °C
    Index of Refraction: 1.632
    Molar Refractivity: 44.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.60
    ACD/LogD (pH 5.5): 2.00
    ACD/BCF (pH 5.5): 19.38
    ACD/KOC (pH 5.5): 290.51
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 19.38
    ACD/KOC (pH 7.4): 290.50
    Polar Surface Area: 70 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 60.5±3.0 dyne/cm
    Molar Volume: 125.2±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) =  1.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  122.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000169 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):  4379
       log Kow used: 1.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6664.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.084E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.37  (KowWin est)
  Log Kaw used:  -8.040  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.410
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7236
   Biowin2 (Non-Linear Model)     :   0.7755
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7592  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5408  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2867
   Biowin6 (MITI Non-Linear Model):   0.1713
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1780
 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):  0.0225 Pa (0.000169 mm Hg)
  Log Koa (Koawin est  ): 9.410
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  0.000631 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00479 
       Mackay model           :  0.0105 
       Octanol/air (Koa) model:  0.0481 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.8367 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00766 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  322.6
      Log Koc:  2.509 

 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 = 0.355 (BCF = 2.264)
       log Kow used: 1.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.23E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.375E+006  hours   (1.406E+005 days)
    Half-Life from Model Lake : 3.681E+007  hours   (1.534E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00467         1.55         1000       
   Water     31              360          1000       
   Soil      69              720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 628 hr

    Click to predict properties on the Chemicalize site


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