ChemSpider 2D Image | 2-phenyl-5-(1H-pyrazol-3-yl)thiazole | C12H9N3S

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

  • Molecular FormulaC12H9N3S
  • Average mass227.285 Da
  • Monoisotopic mass227.051712 Da
  • ChemSpider ID2044471

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

2-Phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazol [German] [ACD/IUPAC Name]
2-Phenyl-5-(1H-pyrazol-3-yl)-1,3-thiazole [ACD/IUPAC Name]
2-Phényl-5-(1H-pyrazol-3-yl)-1,3-thiazole [French] [ACD/IUPAC Name]
2-phenyl-5-(1H-pyrazol-3-yl)thiazole
318234-44-5 [RN]
PHENYL-5-(1H-PYRAZOL-3-YL)-1,3-THIAZOLE
Thiazole, 2-phenyl-5-(1H-pyrazol-3-yl)- [ACD/Index Name]
2-phenyl-2-piperazin-1-ylacetamide
2-phenyl-5-(1H-pyrazol-5-yl)-1,3-thiazole
2-phenyl-5-(1H-pyrazol-5-yl)thiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00974300 [DBID]
Bionet2_000868 [DBID]
ZINC03883784 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 491.8±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.0±3.0 kJ/mol
    Flash Point: 250.3±16.9 °C
    Index of Refraction: 1.661
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.25
    ACD/LogD (pH 5.5): 2.99
    ACD/BCF (pH 5.5): 110.90
    ACD/KOC (pH 5.5): 1012.41
    ACD/LogD (pH 7.4): 2.99
    ACD/BCF (pH 7.4): 110.91
    ACD/KOC (pH 7.4): 1012.47
    Polar Surface Area: 70 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 60.0±3.0 dyne/cm
    Molar Volume: 174.3±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) =  2.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.4E-008  (Modified Grain method)
    Subcooled liquid VP: 1.37E-006 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):  194.5
       log Kow used: 2.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  115.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.228E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.59  (KowWin est)
  Log Kaw used:  -9.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.788
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7674
   Biowin2 (Non-Linear Model)     :   0.8293
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7189  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5247  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1017
   Biowin6 (MITI Non-Linear Model):   0.0442
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2908
 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):  0.000183 Pa (1.37E-006 mm Hg)
  Log Koa (Koawin est  ): 11.788
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0164 
       Octanol/air (Koa) model:  0.151 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.372 
       Mackay model           :  0.568 
       Octanol/air (Koa) model:  0.923 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.6655 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.897 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.47 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7523
      Log Koc:  3.876 

 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 = 1.292 (BCF = 19.57)
       log Kow used: 2.59 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.695E+007  hours   (2.373E+006 days)
    Half-Life from Model Lake : 6.212E+008  hours   (2.589E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.27  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       0.000225        3.79         1000       
   Water     15.2            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  0.148           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

    Click to predict properties on the Chemicalize site


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