ChemSpider 2D Image | 5-[1-(benzenesulfonyl)-3-pyrazolyl]-2-phenylthiazole | C18H13N3O2S2

5-[1-(benzenesulfonyl)-3-pyrazolyl]-2-phenylthiazole

  • Molecular FormulaC18H13N3O2S2
  • Average mass367.445 Da
  • Monoisotopic mass367.044922 Da
  • ChemSpider ID1218407

More details:

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

2-Phenyl-5-[1-(phenylsulfonyl)-1H-pyrazol-3-yl]-1,3-thiazol [German] [ACD/IUPAC Name]
2-Phenyl-5-[1-(phenylsulfonyl)-1H-pyrazol-3-yl]-1,3-thiazole [ACD/IUPAC Name]
2-Phényl-5-[1-(phénylsulfonyl)-1H-pyrazol-3-yl]-1,3-thiazole [French] [ACD/IUPAC Name]
5-[1-(benzenesulfonyl)-3-pyrazolyl]-2-phenylthiazole
Thiazole, 2-phenyl-5-[1-(phenylsulfonyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
2-PHENYL-5-(1-(PHENYLSULFONYL)-1H-PYRAZOL-3-YL)-1,3-THIAZOLE
318248-80-5 [RN]
5-[1-(benzenesulfonyl)-1H-pyrazol-3-yl]-2-phenyl-1,3-thiazole
5-[1-(benzenesulfonyl)pyrazol-3-yl]-2-phenyl-1,3-thiazole
MFCD00974317 [MDL number]

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

Bionet1_002327 [DBID]
MLS000327985 [DBID]
SMR000168608 [DBID]
ZINC01389000 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 619.7±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 91.8±3.0 kJ/mol
    Flash Point: 328.6±34.3 °C
    Index of Refraction: 1.711
    Molar Refractivity: 102.9±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.29
    ACD/LogD (pH 5.5): 3.79
    ACD/BCF (pH 5.5): 449.78
    ACD/KOC (pH 5.5): 2758.16
    ACD/LogD (pH 7.4): 3.79
    ACD/BCF (pH 7.4): 449.78
    ACD/KOC (pH 7.4): 2758.18
    Polar Surface Area: 101 Å2
    Polarizability: 40.8±0.5 10-24cm3
    Surface Tension: 60.6±7.0 dyne/cm
    Molar Volume: 263.3±7.0 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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.79E-012  (Modified Grain method)
    Subcooled liquid VP: 9.84E-010 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):  2.265
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.755 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.022E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -12.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.645
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8288
   Biowin2 (Non-Linear Model)     :   0.8005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4312  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3274  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2742
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0319
 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):  1.31E-007 Pa (9.84E-010 mm Hg)
  Log Koa (Koawin est  ): 16.645
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.9 
       Octanol/air (Koa) model:  1.08E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.0824 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.885 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.641E+005
      Log Koc:  5.215 

 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 = 2.303 (BCF = 201.1)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.551E+011  hours   (1.063E+010 days)
    Half-Life from Model Lake : 2.783E+012  hours   (1.159E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       4.59e-005       3.77         1000       
   Water     11.1            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  2.07            8.1e+003     0          
     Persistence Time: 1.88e+003 hr

    Click to predict properties on the Chemicalize site


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